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 13:54:57 -173.925439 21.1508 BFGS: 1 13:54:58 -179.599046 9.8204 BFGS: 2 13:54:58 -182.121345 11.9661 BFGS: 3 13:54:58 -184.392774 6.5085 BFGS: 4 13:54:58 -186.384784 5.0427 BFGS: 5 13:54:58 -187.886332 3.7576 BFGS: 6 13:54:58 -189.060182 3.7294 BFGS: 7 13:54:58 -190.051169 3.6085 BFGS: 8 13:54:58 -190.908738 3.4282 BFGS: 9 13:54:58 -191.690448 3.2304 BFGS: 10 13:54:58 -192.427290 3.7466 BFGS: 11 13:54:58 -193.133640 4.2247 BFGS: 12 13:54:59 -193.814477 4.5999 BFGS: 13 13:54:59 -194.462849 4.8605 BFGS: 14 13:54:59 -195.067774 4.9743 BFGS: 15 13:54:59 -195.608971 4.9640 BFGS: 16 13:54:59 -196.086143 4.8681 BFGS: 17 13:54:59 -196.515753 4.7911 BFGS: 18 13:54:59 -196.909553 4.7044 BFGS: 19 13:54:59 -197.282973 4.6260 BFGS: 20 13:55:00 -197.635482 4.3880 BFGS: 21 13:55:00 -197.975064 4.1273 BFGS: 22 13:55:00 -198.305169 3.7335 BFGS: 23 13:55:00 -198.630493 3.3039 BFGS: 24 13:55:00 -198.959529 2.6676 BFGS: 25 13:55:00 -199.277052 2.0749 BFGS: 26 13:55:00 -199.558744 1.6447 BFGS: 27 13:55:00 -199.774526 1.5612 BFGS: 28 13:55:00 -199.937116 1.5335 BFGS: 29 13:55:01 -200.072285 1.3964 BFGS: 30 13:55:01 -200.195393 1.3509 BFGS: 31 13:55:01 -200.310668 1.5636 BFGS: 32 13:55:01 -200.420168 1.7245 BFGS: 33 13:55:01 -200.526806 1.8396 BFGS: 34 13:55:02 -200.633292 1.9316 BFGS: 35 13:55:02 -200.739188 2.0045 BFGS: 36 13:55:02 -200.846896 2.0713 BFGS: 37 13:55:02 -200.955722 2.1365 BFGS: 38 13:55:02 -201.073441 2.2057 BFGS: 39 13:55:03 -201.206698 2.2814 BFGS: 40 13:55:03 -201.367483 2.3620 BFGS: 41 13:55:03 -201.568010 2.4636 BFGS: 42 13:55:03 -201.835784 2.6518 BFGS: 43 13:55:03 -202.216159 3.3415 BFGS: 44 13:55:03 -202.809557 4.2332 BFGS: 45 13:55:04 -203.792510 5.5838 BFGS: 46 13:55:04 -204.957379 5.7787 BFGS: 47 13:55:04 -205.897649 3.0958 BFGS: 48 13:55:05 -205.687561 7.7186 BFGS: 49 13:55:05 -206.454645 2.9217 BFGS: 50 13:55:05 -206.783651 2.2601 BFGS: 51 13:55:05 -207.005422 2.1017 BFGS: 52 13:55:05 -207.207124 2.0213 BFGS: 53 13:55:05 -207.386064 1.9010 BFGS: 54 13:55:06 -207.551604 1.7823 BFGS: 55 13:55:06 -207.700043 1.6000 BFGS: 56 13:55:06 -207.837915 1.5072 BFGS: 57 13:55:06 -207.960410 1.4741 BFGS: 58 13:55:06 -208.073073 1.4182 BFGS: 59 13:55:06 -208.173504 1.3732 BFGS: 60 13:55:06 -208.265214 1.3119 BFGS: 61 13:55:06 -208.347918 1.2601 BFGS: 62 13:55:06 -208.422291 1.1963 BFGS: 63 13:55:06 -208.491838 1.1316 BFGS: 64 13:55:07 -208.557979 1.0473 BFGS: 65 13:55:07 -208.622146 0.9531 BFGS: 66 13:55:07 -208.682874 0.8380 BFGS: 67 13:55:07 -208.739713 0.7991 BFGS: 68 13:55:07 -208.791783 0.7528 BFGS: 69 13:55:07 -208.838555 0.6562 BFGS: 70 13:55:07 -208.880107 0.6058 BFGS: 71 13:55:07 -208.916931 0.6535 BFGS: 72 13:55:08 -208.946217 0.6572 BFGS: 73 13:55:08 -208.960851 0.4924 BFGS: 74 13:55:08 -208.971748 0.2546 BFGS: 75 13:55:08 -208.974930 0.2215 BFGS: 76 13:55:09 -208.978033 0.1812 BFGS: 77 13:55:09 -208.981431 0.1793 BFGS: 78 13:55:09 -208.984909 0.1439 BFGS: 79 13:55:09 -208.987159 0.1609 BFGS: 80 13:55:09 -208.988612 0.1819 BFGS: 81 13:55:10 -208.989940 0.1864 BFGS: 82 13:55:10 -208.992198 0.1577 BFGS: 83 13:55:10 -208.994049 0.1059 BFGS: 84 13:55:10 -208.995587 0.0753 BFGS: 85 13:55:10 -208.996143 0.0562 BFGS: 86 13:55:11 -208.996491 0.0519 BFGS: 87 13:55:11 -208.996747 0.0495 BFGS: 88 13:55:11 -208.996930 0.0379 BFGS: 89 13:55:11 -208.997042 0.0283 BFGS: 90 13:55:11 -208.997135 0.0201 BFGS: 91 13:55:11 -208.997215 0.0250 BFGS: 92 13:55:12 -208.997278 0.0224 BFGS: 93 13:55:12 -208.997309 0.0166 BFGS: 94 13:55:12 -208.997327 0.0113 BFGS: 95 13:55:12 -208.997335 0.0082 BFGS: 96 13:55:12 -208.997341 0.0065 BFGS: 97 13:55:13 -208.997343 0.0035 BFGS: 98 13:55:13 -208.997344 0.0029 BFGS: 99 13:55:13 -208.997345 0.0018 BFGS: 100 13:55:13 -208.997345 0.0009 BFGS: 101 13:55:13 -208.997345 0.0007 BFGS: 102 13:55:13 -208.997345 0.0004 BFGS: 103 13:55:13 -208.997345 0.0002 BFGS: 104 13:55:14 -208.997345 0.0001 BFGS: 105 13:55:14 -208.997345 0.0001 BFGS: 106 13:55:14 -208.997345 0.0001 BFGS: 107 13:55:14 -208.997345 0.0001 BFGS: 108 13:55:14 -208.997345 0.0000 BFGS: 109 13:55:14 -208.997345 0.0000 BFGS: 110 13:55:14 -208.997345 0.0000 BFGS: 111 13:55:15 -208.997345 0.0000 BFGS: 112 13:55:15 -208.997345 0.0000 BFGS: 113 13:55:15 -208.997345 0.0000 BFGS: 114 13:55:15 -208.997345 0.0000 BFGS: 115 13:55:15 -208.997345 0.0000 BFGS: 116 13:55:16 -208.997345 0.0000 BFGS: 117 13:55:16 -208.997345 0.0000 BFGS: 118 13:55:16 -208.997345 0.0000 BFGS: 119 13:55:16 -208.997345 0.0000 BFGS: 120 13:55:16 -208.997345 0.0000 BFGS: 121 13:55:16 -208.997345 0.0000 BFGS: 122 13:55:17 -208.997345 0.0000 Minimization converged after 122 steps. Maximum force component: 5.314688287944296e-09 eV/Angstrom Maximum stress component: 1.7790390739175192e-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([[5.6144465860587225, -0.1496766047057611, -0.12107649617845474], [1.9737471154719135, 5.092576648623392, -0.35892933382732045], [0.9786869685236552, 1.789226373996718, 6.9223673553479586]]) forces = [[ 1.84351790e-09 7.64967944e-10 1.76825155e-09] [-1.84351790e-09 -7.64967944e-10 -1.76825155e-09] [ 5.21039948e-10 6.87616227e-10 1.48361779e-09] [-5.21039948e-10 -6.87616227e-10 -1.48361779e-09] [-5.09343733e-11 1.69476551e-10 -2.75460553e-10] [ 5.09343733e-11 -1.69476551e-10 2.75460553e-10] [-3.54061305e-09 1.39810197e-09 -7.28193315e-11] [ 3.54061305e-09 -1.39810197e-09 7.28193315e-11] [-3.10562809e-10 -1.56566943e-09 1.16971023e-09] [ 3.10562809e-10 1.56566943e-09 -1.16971023e-09] [ 5.49213121e-10 -8.58387923e-10 -5.36480083e-10] [-5.49213121e-10 8.58387923e-10 5.36480083e-10] [ 3.89248283e-09 3.31975172e-10 5.31468829e-09] [-3.89248283e-09 -3.31975172e-10 -5.31468829e-09] [-3.56578789e-10 -4.95717029e-09 -4.12027361e-09] [ 3.56578789e-10 4.95717029e-09 4.12027361e-09] [-1.89269825e-09 1.34024896e-09 9.08944081e-10] [ 1.89269825e-09 -1.34024896e-09 -9.08944081e-10]] stress = [ 1.77903907e-10 1.60902613e-11 7.10203972e-11 2.91932844e-11 -2.37631746e-11 9.78335100e-13] energy per atom = -11.610963635074734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0