element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A4B4C_aP18_2_4i_4i_i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6272', '0.99905815', '1.5106625', '71.7486', '81.0011', '67.5846', '0.74338295', '0.76403472', '0.017287222', '0.2333345', '0.48083555', '0.56326487', '0.26449476', '0.047315826', '0.39141904', '0.23505325', '0.60108305', '0.17034009', '0.95781246', '0.34627099', '0.19371201', '0.95720252', '0.85003649', '0.35177504', '0.64819043', '0.1518008', '0.086427331', '0.5365616', '0.29109739', '0.37272504', '0.77559317', '0.15671845', '0.24710873'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.74338295 0.76403472 0.01728722] [0.2333345 0.48083555 0.56326487] [0.26449476 0.04731583 0.39141904] [0.23505325 0.60108305 0.17034009] [0.95781246 0.34627099 0.19371201] [0.95720252 0.85003649 0.35177504] [0.64819043 0.1518008 0.08642733] [0.5365616 0.29109739 0.37272504] [0.77559317 0.15671845 0.24710873]] spacegroup = 2 cell = [[5.6272, 0, 0], [2.1437365143086, 5.197129339089, 0], [1.3296569058326, 2.3314747898852, 8.0659679181671]] ========================================= Step Time Energy fmax BFGS: 0 15:43:08 -173.925439 21.150815 BFGS: 1 15:43:08 -179.599046 9.820403 BFGS: 2 15:43:08 -182.121345 11.966077 BFGS: 3 15:43:08 -184.392774 6.508451 BFGS: 4 15:43:08 -186.384784 5.042700 BFGS: 5 15:43:08 -187.886332 3.757561 BFGS: 6 15:43:08 -189.060182 3.729391 BFGS: 7 15:43:08 -190.051169 3.608479 BFGS: 8 15:43:08 -190.908738 3.428208 BFGS: 9 15:43:08 -191.690448 3.230357 BFGS: 10 15:43:08 -192.427290 3.746640 BFGS: 11 15:43:09 -193.133640 4.224683 BFGS: 12 15:43:09 -193.814477 4.599949 BFGS: 13 15:43:09 -194.462849 4.860545 BFGS: 14 15:43:09 -195.067774 4.974336 BFGS: 15 15:43:09 -195.608971 4.963990 BFGS: 16 15:43:09 -196.086143 4.868066 BFGS: 17 15:43:09 -196.515753 4.791053 BFGS: 18 15:43:09 -196.909553 4.704351 BFGS: 19 15:43:09 -197.282973 4.625964 BFGS: 20 15:43:09 -197.635482 4.388021 BFGS: 21 15:43:09 -197.975064 4.127287 BFGS: 22 15:43:09 -198.305169 3.733499 BFGS: 23 15:43:09 -198.630493 3.303903 BFGS: 24 15:43:09 -198.959529 2.667598 BFGS: 25 15:43:09 -199.277052 2.074867 BFGS: 26 15:43:09 -199.558744 1.644662 BFGS: 27 15:43:09 -199.774526 1.561163 BFGS: 28 15:43:09 -199.937116 1.533489 BFGS: 29 15:43:09 -200.072285 1.396432 BFGS: 30 15:43:09 -200.195393 1.350927 BFGS: 31 15:43:09 -200.310668 1.563570 BFGS: 32 15:43:09 -200.420168 1.724527 BFGS: 33 15:43:09 -200.526806 1.839649 BFGS: 34 15:43:09 -200.633292 1.931612 BFGS: 35 15:43:09 -200.739188 2.004515 BFGS: 36 15:43:10 -200.846896 2.071329 BFGS: 37 15:43:10 -200.955722 2.136517 BFGS: 38 15:43:10 -201.073441 2.205699 BFGS: 39 15:43:10 -201.206698 2.281362 BFGS: 40 15:43:10 -201.367483 2.361959 BFGS: 41 15:43:10 -201.568010 2.463556 BFGS: 42 15:43:10 -201.835784 2.651792 BFGS: 43 15:43:10 -202.216159 3.341471 BFGS: 44 15:43:10 -202.809557 4.233190 BFGS: 45 15:43:10 -203.792510 5.583828 BFGS: 46 15:43:10 -204.957379 5.778745 BFGS: 47 15:43:10 -205.897649 3.095829 BFGS: 48 15:43:10 -205.687561 7.718620 BFGS: 49 15:43:10 -206.454645 2.921672 BFGS: 50 15:43:10 -206.783651 2.260133 BFGS: 51 15:43:10 -207.005422 2.101684 BFGS: 52 15:43:11 -207.207124 2.021319 BFGS: 53 15:43:11 -207.386064 1.901035 BFGS: 54 15:43:11 -207.551604 1.782271 BFGS: 55 15:43:11 -207.700043 1.600028 BFGS: 56 15:43:11 -207.837915 1.507236 BFGS: 57 15:43:11 -207.960410 1.474113 BFGS: 58 15:43:11 -208.073073 1.418165 BFGS: 59 15:43:11 -208.173504 1.373181 BFGS: 60 15:43:11 -208.265214 1.311942 BFGS: 61 15:43:11 -208.347918 1.260127 BFGS: 62 15:43:11 -208.422291 1.196274 BFGS: 63 15:43:11 -208.491838 1.131650 BFGS: 64 15:43:11 -208.557979 1.047305 BFGS: 65 15:43:11 -208.622146 0.953128 BFGS: 66 15:43:11 -208.682874 0.838003 BFGS: 67 15:43:11 -208.739713 0.799122 BFGS: 68 15:43:11 -208.791783 0.752823 BFGS: 69 15:43:11 -208.838555 0.656167 BFGS: 70 15:43:11 -208.880107 0.605782 BFGS: 71 15:43:11 -208.916931 0.653453 BFGS: 72 15:43:11 -208.946217 0.657188 BFGS: 73 15:43:11 -208.960851 0.492421 BFGS: 74 15:43:12 -208.971748 0.254635 BFGS: 75 15:43:12 -208.974930 0.221495 BFGS: 76 15:43:12 -208.978033 0.181207 BFGS: 77 15:43:12 -208.981431 0.179324 BFGS: 78 15:43:12 -208.984909 0.143879 BFGS: 79 15:43:12 -208.987159 0.160853 BFGS: 80 15:43:12 -208.988612 0.181909 BFGS: 81 15:43:12 -208.989940 0.186419 BFGS: 82 15:43:12 -208.992198 0.157728 BFGS: 83 15:43:12 -208.994049 0.105877 BFGS: 84 15:43:12 -208.995587 0.075256 BFGS: 85 15:43:12 -208.996143 0.056176 BFGS: 86 15:43:12 -208.996491 0.051886 BFGS: 87 15:43:12 -208.996747 0.049536 BFGS: 88 15:43:12 -208.996930 0.037865 BFGS: 89 15:43:12 -208.997042 0.028317 BFGS: 90 15:43:12 -208.997135 0.020148 BFGS: 91 15:43:12 -208.997215 0.025033 BFGS: 92 15:43:12 -208.997278 0.022408 BFGS: 93 15:43:13 -208.997309 0.016558 BFGS: 94 15:43:13 -208.997327 0.011273 BFGS: 95 15:43:13 -208.997335 0.008162 BFGS: 96 15:43:13 -208.997341 0.006532 BFGS: 97 15:43:13 -208.997343 0.003464 BFGS: 98 15:43:13 -208.997344 0.002928 BFGS: 99 15:43:13 -208.997345 0.001761 BFGS: 100 15:43:13 -208.997345 0.000907 BFGS: 101 15:43:13 -208.997345 0.000661 BFGS: 102 15:43:13 -208.997345 0.000409 BFGS: 103 15:43:13 -208.997345 0.000220 BFGS: 104 15:43:13 -208.997345 0.000126 BFGS: 105 15:43:13 -208.997345 0.000086 BFGS: 106 15:43:13 -208.997345 0.000073 BFGS: 107 15:43:13 -208.997345 0.000055 BFGS: 108 15:43:13 -208.997345 0.000038 BFGS: 109 15:43:13 -208.997345 0.000023 BFGS: 110 15:43:14 -208.997345 0.000014 BFGS: 111 15:43:14 -208.997345 0.000005 BFGS: 112 15:43:14 -208.997345 0.000004 BFGS: 113 15:43:14 -208.997345 0.000003 BFGS: 114 15:43:14 -208.997345 0.000002 BFGS: 115 15:43:14 -208.997345 0.000001 BFGS: 116 15:43:14 -208.997345 0.000000 BFGS: 117 15:43:14 -208.997345 0.000000 BFGS: 118 15:43:14 -208.997345 0.000000 BFGS: 119 15:43:14 -208.997345 0.000000 BFGS: 120 15:43:14 -208.997345 0.000000 BFGS: 121 15:43:14 -208.997345 0.000000 BFGS: 122 15:43:14 -208.997345 0.000000 Minimization converged after 122 steps. Maximum force component: 5.314715714356133e-09 eV/Angstrom Maximum stress component: 1.7789117400407333e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.76204573 0.81413839 0.04214999] [0.23795427 0.18586161 0.95785001] [0.2484593 0.48018698 0.56711833] [0.7515407 0.51981302 0.43288167] [0.260403 0.02785568 0.39702785] [0.739597 0.97214432 0.60297215] [0.30258928 0.61624461 0.14248202] [0.69741072 0.38375539 0.85751798] [0.00677692 0.39244019 0.18563755] [0.99322308 0.60755981 0.81436245] [0.96797997 0.82657475 0.33223326] [0.03202003 0.17342525 0.66776674] [0.53268408 0.17886695 0.17527018] [0.46731592 0.82113305 0.82472982] [0.5465822 0.25411837 0.33595424] [0.4534178 0.74588163 0.66404576] [0.84172778 0.16039015 0.21447172] [0.15827222 0.83960985 0.78552828]] cellpar = Cell([[5.61444658605874, -0.14967660470505714, -0.12107649617830837], [1.973747115471271, 5.092576648623604, -0.3589293338278024], [0.9786869685232673, 1.789226373997556, 6.9223673553478]]) forces = [[ 1.84313026e-09 7.65048955e-10 1.76825106e-09] [-1.84313026e-09 -7.65048955e-10 -1.76825106e-09] [ 5.20977823e-10 6.87475183e-10 1.48380108e-09] [-5.20977823e-10 -6.87475183e-10 -1.48380108e-09] [-5.04208308e-11 1.69626826e-10 -2.75505418e-10] [ 5.04208308e-11 -1.69626826e-10 2.75505418e-10] [-3.54030614e-09 1.39795247e-09 -7.28720832e-11] [ 3.54030614e-09 -1.39795247e-09 7.28720832e-11] [-3.10704972e-10 -1.56553620e-09 1.16985512e-09] [ 3.10704972e-10 1.56553620e-09 -1.16985512e-09] [ 5.49105792e-10 -8.58518042e-10 -5.36349294e-10] [-5.49105792e-10 8.58518042e-10 5.36349294e-10] [ 3.89236483e-09 3.32078479e-10 5.31471571e-09] [-3.89236483e-09 -3.32078479e-10 -5.31471571e-09] [-3.56721165e-10 -4.95715586e-09 -4.12035458e-09] [ 3.56721165e-10 4.95715586e-09 4.12035458e-09] [-1.89285126e-09 1.34051970e-09 9.08750106e-10] [ 1.89285126e-09 -1.34051970e-09 -9.08750106e-10]] stress = [ 1.77891174e-10 1.60818108e-11 7.10191316e-11 2.91913673e-11 -2.37640069e-11 9.78362244e-13] energy per atom = -11.610963635074736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0