element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A3B2C_cF96_227_f_e_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1641', '0.21272625', '0.81579023'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Si'] representative atom coordinates = [[0.30920977 0. 0. ] [0.33772625 0.33772625 0.33772625] [0.125 0.125 0.125 ]] spacegroup = 227 cell = [[11.1641, 0, 0], [0, 11.1641, 0], [0, 0, 11.1641]] ========================================= Step Time Energy fmax BFGS: 0 17:39:47 -1127.008413 14.461874 BFGS: 1 17:39:47 -1130.487940 14.462827 BFGS: 2 17:39:48 -1134.395860 14.461992 BFGS: 3 17:39:48 -1138.842881 14.459635 BFGS: 4 17:39:48 -1143.881738 14.453354 BFGS: 5 17:39:48 -1149.520502 14.440423 BFGS: 6 17:39:48 -1155.758026 14.417671 BFGS: 7 17:39:48 -1162.598889 14.381031 BFGS: 8 17:39:48 -1170.046518 14.324909 BFGS: 9 17:39:49 -1178.089690 14.241369 BFGS: 10 17:39:50 -1186.688009 14.118882 BFGS: 11 17:39:51 -1195.851424 13.944758 BFGS: 12 17:39:52 -1204.083729 13.723544 BFGS: 13 17:39:54 -1210.460447 13.505636 BFGS: 14 17:39:55 -1215.257441 13.342347 BFGS: 15 17:39:56 -1219.022800 13.201653 BFGS: 16 17:39:57 -1222.161661 13.080696 BFGS: 17 17:39:58 -1224.907556 12.979464 BFGS: 18 17:39:59 -1227.399649 12.892779 BFGS: 19 17:39:59 -1229.719280 12.816990 BFGS: 20 17:40:00 -1231.916429 12.749527 BFGS: 21 17:40:00 -1234.023252 12.688551 BFGS: 22 17:40:00 -1236.061283 12.632718 BFGS: 23 17:40:01 -1238.045454 12.581024 BFGS: 24 17:40:01 -1239.986432 12.532704 BFGS: 25 17:40:02 -1241.892380 12.490709 BFGS: 26 17:40:02 -1243.766734 12.447541 BFGS: 27 17:40:03 -1245.617302 12.406325 BFGS: 28 17:40:03 -1247.446855 12.366720 BFGS: 29 17:40:03 -1249.257883 12.328462 BFGS: 30 17:40:04 -1251.052474 12.291336 BFGS: 31 17:40:04 -1252.832356 12.255161 BFGS: 32 17:40:05 -1254.598951 12.219782 BFGS: 33 17:40:05 -1256.354560 12.192791 BFGS: 34 17:40:06 -1258.100346 12.158850 BFGS: 35 17:40:06 -1259.834763 12.125232 BFGS: 36 17:40:06 -1261.559339 12.091911 BFGS: 37 17:40:06 -1263.275181 12.063545 BFGS: 38 17:40:07 -1264.980943 12.030485 BFGS: 39 17:40:07 -1266.680113 11.997642 BFGS: 40 17:40:07 -1268.372025 11.964863 BFGS: 41 17:40:07 -1270.056699 11.932065 BFGS: 42 17:40:08 -1271.734316 11.899189 BFGS: 43 17:40:08 -1273.405078 11.866179 BFGS: 44 17:40:08 -1275.069170 11.832990 BFGS: 45 17:40:09 -1276.726748 11.799575 BFGS: 46 17:40:09 -1278.378179 11.771301 BFGS: 47 17:40:10 -1280.024885 11.737182 BFGS: 48 17:40:10 -1281.665049 11.702707 BFGS: 49 17:40:10 -1283.298977 11.667861 BFGS: 50 17:40:11 -1284.926782 11.632613 BFGS: 51 17:40:11 -1286.548524 11.596933 BFGS: 52 17:40:12 -1288.164237 11.560791 BFGS: 53 17:40:12 -1289.773944 11.524159 BFGS: 54 17:40:12 -1291.378397 11.494815 BFGS: 55 17:40:13 -1292.975687 11.457074 BFGS: 56 17:40:13 -1294.568124 11.418866 BFGS: 57 17:40:14 -1296.154740 11.380082 BFGS: 58 17:40:14 -1297.735348 11.340684 BFGS: 59 17:40:15 -1299.309886 11.300650 BFGS: 60 17:40:15 -1300.878309 11.259958 BFGS: 61 17:40:16 -1302.440598 11.225802 BFGS: 62 17:40:16 -1303.997916 11.183983 BFGS: 63 17:40:17 -1305.548358 11.141381 BFGS: 64 17:40:18 -1307.092435 11.098032 BFGS: 65 17:40:18 -1308.630135 11.053926 BFGS: 66 17:40:19 -1310.161383 11.009048 BFGS: 67 17:40:20 -1311.686098 10.963383 BFGS: 68 17:40:20 -1313.204192 10.916916 BFGS: 69 17:40:21 -1314.715575 10.869631 BFGS: 70 17:40:21 -1316.220591 10.833390 BFGS: 71 17:40:22 -1317.720920 10.784268 BFGS: 72 17:40:22 -1319.213833 10.734271 BFGS: 73 17:40:23 -1320.699566 10.683415 BFGS: 74 17:40:24 -1322.178023 10.631686 BFGS: 75 17:40:24 -1323.649102 10.579072 BFGS: 76 17:40:25 -1325.112692 10.525557 BFGS: 77 17:40:25 -1326.568685 10.471130 BFGS: 78 17:40:26 -1328.016966 10.415775 BFGS: 79 17:40:27 -1329.457419 10.359480 BFGS: 80 17:40:27 -1330.889925 10.302233 BFGS: 81 17:40:28 -1332.314362 10.244019 BFGS: 82 17:40:29 -1333.730606 10.184827 BFGS: 83 17:40:29 -1335.138531 10.124642 BFGS: 84 17:40:30 -1336.538007 10.063454 BFGS: 85 17:40:30 -1337.928905 10.001248 BFGS: 86 17:40:31 -1339.311089 9.938012 BFGS: 87 17:40:32 -1340.684424 9.873733 BFGS: 88 17:40:32 -1342.048773 9.808399 BFGS: 89 17:40:33 -1343.403995 9.741997 BFGS: 90 17:40:33 -1344.750737 9.680062 BFGS: 91 17:40:34 -1346.087579 9.611601 BFGS: 92 17:40:35 -1347.415129 9.542049 BFGS: 93 17:40:35 -1348.732956 9.471366 BFGS: 94 17:40:36 -1350.040966 9.399546 BFGS: 95 17:40:37 -1351.338990 9.326575 BFGS: 96 17:40:37 -1352.626874 9.252440 BFGS: 97 17:40:38 -1353.904461 9.177128 BFGS: 98 17:40:38 -1355.171588 9.100626 BFGS: 99 17:40:39 -1356.428094 9.022920 BFGS: 100 17:40:40 -1357.673813 8.943998 BFGS: 101 17:40:40 -1358.908834 8.867536 BFGS: 102 17:40:41 -1360.133394 8.786310 BFGS: 103 17:40:42 -1361.345860 8.703746 BFGS: 104 17:40:42 -1362.548057 8.631099 BFGS: 105 17:40:43 -1363.739662 8.545884 BFGS: 106 17:40:43 -1364.919282 8.459359 BFGS: 107 17:40:44 -1366.086958 8.371528 BFGS: 108 17:40:45 -1367.242659 8.289772 BFGS: 109 17:40:45 -1368.385831 8.199300 BFGS: 110 17:40:46 -1369.517778 8.111279 BFGS: 111 17:40:47 -1370.636367 8.018106 BFGS: 112 17:40:47 -1371.743009 7.923628 BFGS: 113 17:40:48 -1372.836090 7.827701 BFGS: 114 17:40:49 -1373.916105 7.730372 BFGS: 115 17:40:49 -1374.982511 7.631593 BFGS: 116 17:40:50 -1376.035286 7.531364 BFGS: 117 17:40:51 -1377.075076 7.435296 BFGS: 118 17:40:51 -1378.100021 7.332323 BFGS: 119 17:40:52 -1379.111752 7.233976 BFGS: 120 17:40:53 -1380.108511 7.133098 BFGS: 121 17:40:53 -1381.091198 7.025790 BFGS: 122 17:40:54 -1382.059529 6.916949 BFGS: 123 17:40:54 -1383.012478 6.806486 BFGS: 124 17:40:55 -1383.950341 6.694432 BFGS: 125 17:40:56 -1384.872542 6.580735 BFGS: 126 17:40:56 -1385.779089 6.465401 BFGS: 127 17:40:57 -1386.669581 6.348396 BFGS: 128 17:40:57 -1387.543903 6.229711 BFGS: 129 17:40:58 -1388.401725 6.109320 BFGS: 130 17:40:58 -1389.242876 5.987209 BFGS: 131 17:40:59 -1390.067056 5.863353 BFGS: 132 17:41:00 -1390.875924 5.754762 BFGS: 133 17:41:00 -1391.667536 5.627554 BFGS: 134 17:41:01 -1392.441769 5.498563 BFGS: 135 17:41:01 -1393.197836 5.367717 BFGS: 136 17:41:02 -1393.935938 5.235040 BFGS: 137 17:41:03 -1394.655397 5.100468 BFGS: 138 17:41:03 -1395.356320 4.964017 BFGS: 139 17:41:04 -1396.038084 4.825628 BFGS: 140 17:41:04 -1396.700749 4.685310 BFGS: 141 17:41:05 -1397.343707 4.543008 BFGS: 142 17:41:05 -1397.967000 4.398728 BFGS: 143 17:41:06 -1398.571237 4.259984 BFGS: 144 17:41:07 -1399.154945 4.111878 BFGS: 145 17:41:07 -1399.717782 3.961675 BFGS: 146 17:41:08 -1400.259878 3.809388 BFGS: 147 17:41:08 -1400.780452 3.654943 BFGS: 148 17:41:09 -1401.279726 3.498364 BFGS: 149 17:41:09 -1401.756777 3.339558 BFGS: 150 17:41:09 -1402.211992 3.178568 BFGS: 151 17:41:09 -1402.644206 3.015272 BFGS: 152 17:41:09 -1403.054130 2.853855 BFGS: 153 17:41:09 -1403.440819 2.687243 BFGS: 154 17:41:10 -1403.804864 2.517114 BFGS: 155 17:41:10 -1404.143929 2.344455 BFGS: 156 17:41:10 -1404.460111 2.169511 BFGS: 157 17:41:10 -1404.749939 1.991865 BFGS: 158 17:41:10 -1405.016874 1.811942 BFGS: 159 17:41:11 -1405.256038 1.629114 BFGS: 160 17:41:11 -1405.471944 1.443973 BFGS: 161 17:41:11 -1405.659518 1.255789 BFGS: 162 17:41:11 -1405.822258 1.065046 BFGS: 163 17:41:11 -1405.956800 0.871156 BFGS: 164 17:41:11 -1406.064680 0.674296 BFGS: 165 17:41:11 -1406.144166 0.473975 BFGS: 166 17:41:12 -1406.195523 0.269937 BFGS: 167 17:41:12 -1406.217684 0.062821 BFGS: 168 17:41:12 -1406.218926 0.050904 BFGS: 169 17:41:12 -1406.219322 0.042580 BFGS: 170 17:41:12 -1406.220279 0.021890 BFGS: 171 17:41:12 -1406.220950 0.017174 BFGS: 172 17:41:12 -1406.221016 0.004630 BFGS: 173 17:41:13 -1406.221019 0.000264 BFGS: 174 17:41:13 -1406.221020 0.000009 BFGS: 175 17:41:13 -1406.221020 0.000000 BFGS: 176 17:41:13 -1406.221020 0.000000 Minimization converged after 176 steps. Maximum force component: 4.254775041279512e-09 eV/Angstrom Maximum stress component: 2.7470587664936713e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.95682018e-01 1.31586476e-33 0.00000000e+00] [7.04317982e-01 5.00000000e-01 5.00000000e-01] [2.04317982e-01 5.00000000e-01 0.00000000e+00] [7.95682018e-01 4.49718007e-33 5.00000000e-01] [7.95566521e-17 2.95682018e-01 0.00000000e+00] [5.00000000e-01 7.04317982e-01 5.00000000e-01] [7.95566521e-17 2.04317982e-01 5.00000000e-01] [5.00000000e-01 7.95682018e-01 1.88957146e-33] [7.95566521e-17 8.29521870e-33 2.95682018e-01] [5.00000000e-01 5.00000000e-01 7.04317982e-01] [5.00000000e-01 6.27337724e-33 2.04317982e-01] [7.95566521e-17 5.00000000e-01 7.95682018e-01] [7.50000000e-01 5.45682018e-01 7.50000000e-01] [2.50000000e-01 9.54317982e-01 2.50000000e-01] [2.50000000e-01 4.54317982e-01 7.50000000e-01] [7.50000000e-01 4.56820176e-02 2.50000000e-01] [4.56820176e-02 2.50000000e-01 7.50000000e-01] [4.54317982e-01 7.50000000e-01 2.50000000e-01] [9.54317982e-01 2.50000000e-01 2.50000000e-01] [5.45682018e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.54317982e-01] [2.50000000e-01 7.50000000e-01 4.56820176e-02] [7.50000000e-01 7.50000000e-01 5.45682018e-01] [2.50000000e-01 2.50000000e-01 9.54317982e-01] [4.56820176e-02 7.50000000e-01 2.50000000e-01] [4.54317982e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.56820176e-02 7.50000000e-01] [7.50000000e-01 4.54317982e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.56820176e-02] [2.50000000e-01 7.50000000e-01 4.54317982e-01] [7.95566521e-17 7.95682018e-01 5.00000000e-01] [5.00000000e-01 2.04317982e-01 3.23116719e-33] [2.04317982e-01 0.00000000e+00 5.00000000e-01] [7.95682018e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.02920583e-33 7.95682018e-01] [7.95566521e-17 5.00000000e-01 2.04317982e-01] [2.95682018e-01 5.00000000e-01 5.00000000e-01] [7.04317982e-01 3.13418343e-34 2.52573600e-33] [7.95566521e-17 7.04317982e-01 0.00000000e+00] [5.00000000e-01 2.95682018e-01 5.00000000e-01] [9.54317982e-01 7.50000000e-01 7.50000000e-01] [5.45682018e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.54317982e-01] [2.50000000e-01 2.50000000e-01 5.45682018e-01] [2.50000000e-01 5.45682018e-01 2.50000000e-01] [7.50000000e-01 9.54317982e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.95682018e-01] [7.95566521e-17 0.00000000e+00 7.04317982e-01] [3.38834476e-01 3.38834476e-01 3.38834476e-01] [6.61165524e-01 1.61165524e-01 8.38834476e-01] [1.61165524e-01 8.38834476e-01 6.61165524e-01] [8.38834476e-01 6.61165524e-01 1.61165524e-01] [8.88344761e-02 5.88834476e-01 4.11165524e-01] [9.11165524e-01 9.11165524e-01 9.11165524e-01] [5.88834476e-01 4.11165524e-01 8.88344761e-02] [4.11165524e-01 8.88344761e-02 5.88834476e-01] [5.88834476e-01 8.88344761e-02 4.11165524e-01] [8.88344761e-02 4.11165524e-01 5.88834476e-01] [4.11165524e-01 5.88834476e-01 8.88344761e-02] [1.61165524e-01 6.61165524e-01 8.38834476e-01] [6.61165524e-01 8.38834476e-01 1.61165524e-01] [8.38834476e-01 1.61165524e-01 6.61165524e-01] [3.38834476e-01 8.38834476e-01 8.38834476e-01] [6.61165524e-01 6.61165524e-01 3.38834476e-01] [1.61165524e-01 3.38834476e-01 1.61165524e-01] [8.88344761e-02 8.88344761e-02 9.11165524e-01] [9.11165524e-01 4.11165524e-01 4.11165524e-01] [5.88834476e-01 9.11165524e-01 5.88834476e-01] [5.88834476e-01 5.88834476e-01 9.11165524e-01] [8.88344761e-02 9.11165524e-01 8.88344761e-02] [1.61165524e-01 1.61165524e-01 3.38834476e-01] [6.61165524e-01 3.38834476e-01 6.61165524e-01] [8.38834476e-01 3.38834476e-01 8.38834476e-01] [3.38834476e-01 6.61165524e-01 6.61165524e-01] [4.11165524e-01 9.11165524e-01 4.11165524e-01] [9.11165524e-01 8.88344761e-02 8.88344761e-02] [9.11165524e-01 5.88834476e-01 5.88834476e-01] [3.38834476e-01 1.61165524e-01 1.61165524e-01] [8.38834476e-01 8.38834476e-01 3.38834476e-01] [4.11165524e-01 4.11165524e-01 9.11165524e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01]] cellpar = Cell([[10.19241656802261, -1.309239908952333e-32, -1.0307024616108456e-32], [-1.0813500965635873e-31, 10.19241656802261, 5.188287788376374e-18], [-1.0200329146141384e-32, 5.188287788376374e-18, 10.19241656802261]]) forces = [[-1.55548435e-09 6.70033247e-30 -3.35016623e-31] [ 1.55548435e-09 4.02019948e-30 6.70033247e-31] [ 1.55548435e-09 -9.38046545e-30 -6.70033247e-31] [-1.55548435e-09 -3.94691459e-30 4.10395364e-30] [-5.36026597e-30 -1.55548435e-09 -7.85764305e-28] [ 5.02524935e-31 1.55548435e-09 7.96484837e-28] [-4.18770779e-31 1.55548435e-09 7.89428549e-28] [ 6.70033247e-31 -1.55548435e-09 -7.97154870e-28] [ 2.44980906e-30 -7.91794604e-28 -1.55548435e-09] [-1.55669190e-42 7.91794604e-28 1.55548435e-09] [ 1.67508312e-30 7.95144771e-28 1.55548435e-09] [-3.51767455e-30 -7.91124571e-28 -1.55548435e-09] [ 7.70538234e-30 -1.55548435e-09 -7.88946963e-28] [ 4.52272442e-30 1.55548435e-09 7.86266830e-28] [ 1.67508312e-30 1.55548435e-09 7.94474737e-28] [ 1.34006649e-30 -1.55548435e-09 -7.89647095e-28] [-1.55548435e-09 1.34006649e-30 -5.36026597e-30] [ 1.55548435e-09 -8.45916974e-30 -1.00504987e-30] [ 1.55548435e-09 -1.15580735e-29 1.05530236e-29] [-1.55548435e-09 1.99805883e-42 5.02524935e-30] [-3.35016623e-30 7.96149820e-28 1.55548435e-09] [ 1.55669190e-42 -7.90789554e-28 -1.55548435e-09] [-2.01009974e-30 -7.90454538e-28 -1.55548435e-09] [-6.82596370e-30 7.98997462e-28 1.55548435e-09] [-1.55548435e-09 6.70033247e-30 8.37541558e-31] [ 1.55548435e-09 -3.18265792e-30 -1.75883727e-30] [ 2.51262468e-30 -1.55548435e-09 -7.93385933e-28] [ 1.00504987e-30 1.55548435e-09 7.93930335e-28] [-4.35521610e-30 -7.93302179e-28 -1.55548435e-09] [ 4.18770779e-32 7.86015568e-28 1.55548435e-09] [-7.37036571e-30 -1.55548435e-09 -7.96819854e-28] [-2.42887052e-30 1.55548435e-09 7.89868259e-28] [ 1.55548435e-09 -5.02524935e-30 4.02019948e-30] [-1.55548435e-09 1.88446851e-31 2.26136221e-30] [ 3.35016623e-31 -7.91459588e-28 -1.55548435e-09] [ 3.35016623e-30 7.91794604e-28 1.55548435e-09] [-1.55548435e-09 2.01009974e-30 -5.69528260e-30] [ 1.55548435e-09 3.35016623e-30 -1.57297320e-42] [ 2.68013299e-30 1.55548435e-09 7.96484837e-28] [-4.02019948e-30 -1.55548435e-09 -8.00170020e-28] [ 1.55548435e-09 9.63172792e-31 -6.70033247e-31] [-1.55548435e-09 -3.85269117e-30 1.67508312e-31] [ 1.00504987e-30 7.87376573e-28 1.55548435e-09] [-2.01009974e-30 -7.95312279e-28 -1.55548435e-09] [ 1.25631234e-30 -1.55548435e-09 -7.95479787e-28] [-2.51262468e-31 1.55548435e-09 7.88946963e-28] [-1.96822266e-30 -7.88276930e-28 -1.55548435e-09] [ 1.00504987e-30 7.94809754e-28 1.55548435e-09] [-4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 4.25477504e-09] [-4.25477504e-09 4.25477504e-09 4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 4.25477504e-09] [-4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 4.25477504e-09] [-4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 4.25477504e-09] [-4.25477504e-09 4.25477504e-09 4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 4.25477504e-09] [-4.25477504e-09 4.25477504e-09 -4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 4.25477504e-09] [-4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [-4.25477504e-09 4.25477504e-09 4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [-4.25477504e-09 4.25477504e-09 4.25477504e-09] [-4.25477504e-09 -4.25477504e-09 -4.25477504e-09] [ 4.25477504e-09 4.25477504e-09 4.25477504e-09] [-2.68013299e-30 2.34511636e-30 -7.95664480e-31] [-2.72201006e-30 4.02019948e-30 -3.35016623e-30] [-8.04039896e-30 2.34511636e-30 -1.67508312e-30] [-1.08880403e-30 4.02019948e-30 6.70033247e-31] [ 1.00504987e-30 -1.29101022e-63 -1.01635110e-63] [-2.34511636e-30 1.67508312e-31 2.68013299e-30] [-6.70033247e-31 7.03534909e-30 -1.34006649e-30] [-1.34006649e-30 2.93139545e-30 8.37541558e-31] [-1.67508312e-30 2.34511636e-30 3.35016623e-31] [-4.02019948e-30 -3.68518286e-30 -1.87588381e-48] [-2.01009974e-30 4.35521610e-30 -3.35016623e-30] [-3.35016623e-30 1.62008147e-48 3.18265792e-30] [-3.47579747e-30 2.01009974e-30 1.17255818e-30] [ 7.53787403e-31 1.50757481e-30 2.01009974e-30] [ 6.70033247e-31 -5.02524935e-31 -6.70033247e-31] [ 6.70033247e-31 4.02019948e-30 -1.00504987e-30]] stress = [2.74705877e-10 2.74705877e-10 2.74705877e-10 2.46991172e-26 2.53119060e-33 1.98324736e-49] energy per atom = -14.64813561980498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0