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 16:14:38 -1127.008413 14.4619 BFGS: 1 16:14:39 -1130.487940 14.4628 BFGS: 2 16:14:39 -1134.395860 14.4620 BFGS: 3 16:14:39 -1138.842881 14.4596 BFGS: 4 16:14:40 -1143.881738 14.4534 BFGS: 5 16:14:40 -1149.520502 14.4404 BFGS: 6 16:14:40 -1155.758026 14.4177 BFGS: 7 16:14:40 -1162.598889 14.3810 BFGS: 8 16:14:40 -1170.046518 14.3249 BFGS: 9 16:14:40 -1178.089690 14.2414 BFGS: 10 16:14:41 -1186.688009 14.1189 BFGS: 11 16:14:41 -1195.851424 13.9448 BFGS: 12 16:14:42 -1204.083729 13.7235 BFGS: 13 16:14:42 -1210.460447 13.5056 BFGS: 14 16:14:43 -1215.257441 13.3423 BFGS: 15 16:14:44 -1219.022800 13.2017 BFGS: 16 16:14:44 -1222.161661 13.0807 BFGS: 17 16:14:45 -1224.907556 12.9795 BFGS: 18 16:14:45 -1227.399649 12.8928 BFGS: 19 16:14:46 -1229.719280 12.8170 BFGS: 20 16:14:46 -1231.916429 12.7495 BFGS: 21 16:14:47 -1234.023252 12.6886 BFGS: 22 16:14:48 -1236.061283 12.6327 BFGS: 23 16:14:49 -1238.045454 12.5810 BFGS: 24 16:14:50 -1239.986432 12.5327 BFGS: 25 16:14:51 -1241.892380 12.4907 BFGS: 26 16:14:51 -1243.766734 12.4475 BFGS: 27 16:14:53 -1245.617302 12.4063 BFGS: 28 16:14:54 -1247.446855 12.3667 BFGS: 29 16:14:55 -1249.257883 12.3285 BFGS: 30 16:14:56 -1251.052474 12.2913 BFGS: 31 16:14:57 -1252.832356 12.2552 BFGS: 32 16:14:57 -1254.598951 12.2198 BFGS: 33 16:14:58 -1256.354560 12.1928 BFGS: 34 16:14:59 -1258.100346 12.1589 BFGS: 35 16:14:59 -1259.834763 12.1252 BFGS: 36 16:15:00 -1261.559339 12.0919 BFGS: 37 16:15:01 -1263.275181 12.0635 BFGS: 38 16:15:01 -1264.980943 12.0305 BFGS: 39 16:15:02 -1266.680113 11.9976 BFGS: 40 16:15:03 -1268.372025 11.9649 BFGS: 41 16:15:04 -1270.056699 11.9321 BFGS: 42 16:15:04 -1271.734316 11.8992 BFGS: 43 16:15:05 -1273.405078 11.8662 BFGS: 44 16:15:05 -1275.069170 11.8330 BFGS: 45 16:15:06 -1276.726748 11.7996 BFGS: 46 16:15:07 -1278.378179 11.7713 BFGS: 47 16:15:08 -1280.024885 11.7372 BFGS: 48 16:15:09 -1281.665049 11.7027 BFGS: 49 16:15:10 -1283.298977 11.6679 BFGS: 50 16:15:10 -1284.926782 11.6326 BFGS: 51 16:15:11 -1286.548524 11.5969 BFGS: 52 16:15:12 -1288.164237 11.5608 BFGS: 53 16:15:12 -1289.773944 11.5242 BFGS: 54 16:15:12 -1291.378397 11.4948 BFGS: 55 16:15:12 -1292.975687 11.4571 BFGS: 56 16:15:13 -1294.568124 11.4189 BFGS: 57 16:15:13 -1296.154740 11.3801 BFGS: 58 16:15:13 -1297.735348 11.3407 BFGS: 59 16:15:13 -1299.309886 11.3007 BFGS: 60 16:15:13 -1300.878309 11.2600 BFGS: 61 16:15:14 -1302.440598 11.2258 BFGS: 62 16:15:14 -1303.997916 11.1840 BFGS: 63 16:15:14 -1305.548358 11.1414 BFGS: 64 16:15:14 -1307.092435 11.0980 BFGS: 65 16:15:14 -1308.630135 11.0539 BFGS: 66 16:15:15 -1310.161383 11.0090 BFGS: 67 16:15:15 -1311.686098 10.9634 BFGS: 68 16:15:15 -1313.204192 10.9169 BFGS: 69 16:15:15 -1314.715575 10.8696 BFGS: 70 16:15:16 -1316.220591 10.8334 BFGS: 71 16:15:16 -1317.720920 10.7843 BFGS: 72 16:15:16 -1319.213833 10.7343 BFGS: 73 16:15:16 -1320.699566 10.6834 BFGS: 74 16:15:17 -1322.178023 10.6317 BFGS: 75 16:15:17 -1323.649102 10.5791 BFGS: 76 16:15:17 -1325.112692 10.5256 BFGS: 77 16:15:18 -1326.568685 10.4711 BFGS: 78 16:15:19 -1328.016966 10.4158 BFGS: 79 16:15:19 -1329.457419 10.3595 BFGS: 80 16:15:20 -1330.889925 10.3022 BFGS: 81 16:15:21 -1332.314362 10.2440 BFGS: 82 16:15:22 -1333.730606 10.1848 BFGS: 83 16:15:22 -1335.138531 10.1246 BFGS: 84 16:15:23 -1336.538007 10.0635 BFGS: 85 16:15:23 -1337.928905 10.0012 BFGS: 86 16:15:24 -1339.311089 9.9380 BFGS: 87 16:15:24 -1340.684424 9.8737 BFGS: 88 16:15:25 -1342.048773 9.8084 BFGS: 89 16:15:25 -1343.403995 9.7420 BFGS: 90 16:15:26 -1344.750737 9.6801 BFGS: 91 16:15:26 -1346.087579 9.6116 BFGS: 92 16:15:27 -1347.415129 9.5420 BFGS: 93 16:15:27 -1348.732956 9.4714 BFGS: 94 16:15:28 -1350.040966 9.3995 BFGS: 95 16:15:29 -1351.338990 9.3266 BFGS: 96 16:15:30 -1352.626874 9.2524 BFGS: 97 16:15:30 -1353.904461 9.1771 BFGS: 98 16:15:31 -1355.171588 9.1006 BFGS: 99 16:15:32 -1356.428094 9.0229 BFGS: 100 16:15:32 -1357.673813 8.9440 BFGS: 101 16:15:33 -1358.908834 8.8675 BFGS: 102 16:15:34 -1360.133394 8.7863 BFGS: 103 16:15:34 -1361.345860 8.7037 BFGS: 104 16:15:35 -1362.548057 8.6311 BFGS: 105 16:15:35 -1363.739662 8.5459 BFGS: 106 16:15:36 -1364.919282 8.4594 BFGS: 107 16:15:36 -1366.086958 8.3715 BFGS: 108 16:15:36 -1367.242659 8.2898 BFGS: 109 16:15:37 -1368.385831 8.1993 BFGS: 110 16:15:37 -1369.517778 8.1113 BFGS: 111 16:15:38 -1370.636367 8.0181 BFGS: 112 16:15:38 -1371.743009 7.9236 BFGS: 113 16:15:39 -1372.836090 7.8277 BFGS: 114 16:15:39 -1373.916105 7.7304 BFGS: 115 16:15:40 -1374.982511 7.6316 BFGS: 116 16:15:40 -1376.035286 7.5314 BFGS: 117 16:15:41 -1377.075076 7.4353 BFGS: 118 16:15:42 -1378.100021 7.3323 BFGS: 119 16:15:42 -1379.111752 7.2340 BFGS: 120 16:15:43 -1380.108511 7.1331 BFGS: 121 16:15:43 -1381.091198 7.0258 BFGS: 122 16:15:44 -1382.059529 6.9169 BFGS: 123 16:15:45 -1383.012478 6.8065 BFGS: 124 16:15:45 -1383.950341 6.6944 BFGS: 125 16:15:45 -1384.872542 6.5807 BFGS: 126 16:15:46 -1385.779089 6.4654 BFGS: 127 16:15:47 -1386.669581 6.3484 BFGS: 128 16:15:47 -1387.543903 6.2297 BFGS: 129 16:15:48 -1388.401725 6.1093 BFGS: 130 16:15:49 -1389.242876 5.9872 BFGS: 131 16:15:49 -1390.067056 5.8634 BFGS: 132 16:15:50 -1390.875924 5.7548 BFGS: 133 16:15:51 -1391.667536 5.6276 BFGS: 134 16:15:51 -1392.441769 5.4986 BFGS: 135 16:15:51 -1393.197836 5.3677 BFGS: 136 16:15:52 -1393.935938 5.2350 BFGS: 137 16:15:52 -1394.655397 5.1005 BFGS: 138 16:15:52 -1395.356320 4.9640 BFGS: 139 16:15:53 -1396.038084 4.8256 BFGS: 140 16:15:53 -1396.700749 4.6853 BFGS: 141 16:15:54 -1397.343707 4.5430 BFGS: 142 16:15:54 -1397.967000 4.3987 BFGS: 143 16:15:55 -1398.571237 4.2600 BFGS: 144 16:15:55 -1399.154945 4.1119 BFGS: 145 16:15:56 -1399.717782 3.9617 BFGS: 146 16:15:57 -1400.259878 3.8094 BFGS: 147 16:15:57 -1400.780452 3.6549 BFGS: 148 16:15:58 -1401.279726 3.4984 BFGS: 149 16:15:58 -1401.756777 3.3396 BFGS: 150 16:15:59 -1402.211992 3.1786 BFGS: 151 16:15:59 -1402.644206 3.0153 BFGS: 152 16:16:00 -1403.054130 2.8539 BFGS: 153 16:16:00 -1403.440819 2.6872 BFGS: 154 16:16:01 -1403.804864 2.5171 BFGS: 155 16:16:01 -1404.143929 2.3445 BFGS: 156 16:16:01 -1404.460111 2.1695 BFGS: 157 16:16:01 -1404.749939 1.9919 BFGS: 158 16:16:01 -1405.016874 1.8119 BFGS: 159 16:16:02 -1405.256038 1.6291 BFGS: 160 16:16:02 -1405.471944 1.4440 BFGS: 161 16:16:02 -1405.659518 1.2558 BFGS: 162 16:16:02 -1405.822258 1.0650 BFGS: 163 16:16:02 -1405.956800 0.8712 BFGS: 164 16:16:03 -1406.064680 0.6743 BFGS: 165 16:16:03 -1406.144166 0.4740 BFGS: 166 16:16:03 -1406.195523 0.2699 BFGS: 167 16:16:03 -1406.217684 0.0628 BFGS: 168 16:16:03 -1406.218926 0.0509 BFGS: 169 16:16:03 -1406.219322 0.0426 BFGS: 170 16:16:04 -1406.220279 0.0219 BFGS: 171 16:16:04 -1406.220950 0.0172 BFGS: 172 16:16:04 -1406.221016 0.0046 BFGS: 173 16:16:04 -1406.221019 0.0003 BFGS: 174 16:16:05 -1406.221020 0.0000 BFGS: 175 16:16:05 -1406.221020 0.0000 BFGS: 176 16:16:05 -1406.221020 0.0000 Minimization converged after 176 steps. Maximum force component: 4.25480897160701e-09 eV/Angstrom Maximum stress component: 2.747066064226739e-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 0.00000000e+00 0.00000000e+00] [7.04317982e-01 5.00000000e-01 5.00000000e-01] [2.04317982e-01 5.00000000e-01 2.31283547e-32] [7.95682018e-01 5.13963437e-33 5.00000000e-01] [1.20223453e-32 2.95682018e-01 0.00000000e+00] [5.00000000e-01 7.04317982e-01 5.00000000e-01] [0.00000000e+00 2.04317982e-01 5.00000000e-01] [5.00000000e-01 7.95682018e-01 7.10478869e-33] [0.00000000e+00 0.00000000e+00 2.95682018e-01] [5.00000000e-01 5.00000000e-01 7.04317982e-01] [5.00000000e-01 1.03170602e-32 2.04317982e-01] [0.00000000e+00 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] [0.00000000e+00 7.95682018e-01 5.00000000e-01] [5.00000000e-01 2.04317982e-01 4.27043150e-33] [2.04317982e-01 8.76761157e-33 5.00000000e-01] [7.95682018e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.06994300e-33 7.95682018e-01] [0.00000000e+00 5.00000000e-01 2.04317982e-01] [2.95682018e-01 5.00000000e-01 5.00000000e-01] [7.04317982e-01 1.82789951e-32 3.41443172e-33] [1.47974679e-32 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] [0.00000000e+00 6.95362297e-33 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, -2.177765466067441e-32, -1.0543680332878591e-32], [1.0045112710446787e-31, 10.19241656802261, -1.6741183558944978e-17], [-3.75289241034215e-32, -1.6741183558944956e-17, 10.19241656802261]]) forces = [[-1.55548207e-09 -6.70033247e-31 -6.90971786e-30] [ 1.55548207e-09 6.70033247e-31 6.36531584e-30] [ 1.55548207e-09 -1.84259143e-30 4.52272442e-30] [-1.55548207e-09 -4.52272442e-30 -7.11910325e-30] [ 1.67508312e-30 -1.55548207e-09 2.55791572e-27] [ 2.70107153e-30 1.55548207e-09 -2.55959080e-27] [ 1.84259143e-30 1.55548207e-09 -2.55657565e-27] [-1.50757481e-30 -1.55548207e-09 2.55992582e-27] [ 1.10555486e-29 2.55037784e-27 -1.55548207e-09] [ 2.93139545e-30 -2.55330924e-27 1.55548207e-09] [ 2.01009974e-30 -2.55322549e-27 1.55548207e-09] [-2.68013299e-30 2.55322549e-27 -1.55548207e-09] [-1.67508312e-30 -1.55548207e-09 2.56428103e-27] [-5.02524935e-31 1.55548207e-09 -2.55758070e-27] [-4.02019948e-30 1.55548207e-09 -2.55389552e-27] [-2.34511636e-30 -1.55548207e-09 2.56084711e-27] [-1.55548207e-09 -1.67508312e-31 4.35521610e-30] [ 1.55548207e-09 -3.35016623e-31 7.70538234e-30] [ 1.55548207e-09 3.51767455e-30 4.60647857e-30] [-1.55548207e-09 7.37036571e-30 3.68518286e-30] [-2.59637883e-30 -2.55012658e-27 1.55548207e-09] [-2.01009974e-30 2.55289047e-27 -1.55548207e-09] [-2.68013299e-30 2.55121539e-27 -1.55548207e-09] [-2.51262468e-30 -2.54987532e-27 1.55548207e-09] [-1.55548207e-09 -3.68518286e-30 -1.00504987e-30] [ 1.55548207e-09 3.68518286e-30 -2.01009974e-30] [ 2.12526170e-30 -1.55548207e-09 2.55207387e-27] [ 1.49082397e-29 1.55548207e-09 -2.55841824e-27] [-2.01009974e-30 2.55238794e-27 -1.55548207e-09] [ 1.52851334e-30 -2.55335112e-27 1.55548207e-09] [ 6.03029922e-30 -1.55548207e-09 2.55557060e-27] [ 4.94149519e-30 1.55548207e-09 -2.55371231e-27] [ 1.55548207e-09 3.68518286e-30 -2.34511636e-30] [-1.55548207e-09 5.44402013e-31 -6.70033247e-31] [ 1.00086216e-29 2.55155040e-27 -1.55548207e-09] [ 1.34006649e-30 -2.55104788e-27 1.55548207e-09] [-1.55548207e-09 -2.09385390e-30 1.67508312e-30] [ 1.55548207e-09 1.34006649e-30 -3.68518286e-30] [-6.70033247e-31 1.55548207e-09 -2.55439804e-27] [ 1.50757481e-30 -1.55548207e-09 2.55657565e-27] [ 1.55548207e-09 3.78987555e-30 -1.75883727e-30] [-1.55548207e-09 1.34006649e-30 -8.54292390e-30] [ 1.34006649e-30 -2.55155040e-27 1.55548207e-09] [ 1.67508312e-31 2.55138289e-27 -1.55548207e-09] [-1.84259143e-30 -1.55548207e-09 2.54719519e-27] [-1.17255818e-30 1.55548207e-09 -2.55582186e-27] [-1.67508312e-31 2.55372801e-27 -1.55548207e-09] [ 1.00504987e-30 -2.55356050e-27 1.55548207e-09] [-4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 4.25480897e-09] [-4.25480897e-09 4.25480897e-09 4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 4.25480897e-09] [-4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 4.25480897e-09] [-4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 4.25480897e-09] [-4.25480897e-09 4.25480897e-09 4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 4.25480897e-09] [-4.25480897e-09 4.25480897e-09 -4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 4.25480897e-09] [-4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [-4.25480897e-09 4.25480897e-09 4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [-4.25480897e-09 4.25480897e-09 4.25480897e-09] [-4.25480897e-09 -4.25480897e-09 -4.25480897e-09] [ 4.25480897e-09 4.25480897e-09 4.25480897e-09] [ 1.13905652e-29 -3.01514961e-30 -1.87609309e-29] [ 1.50757481e-29 -2.94814629e-29 4.69023273e-30] [-3.08215293e-29 -1.80908977e-29 6.96834577e-29] [ 1.60807979e-29 -2.11060473e-29 2.07710306e-29] [ 1.74208644e-29 -4.94149519e-30 -1.95880032e-29] [-2.68013299e-29 -9.71548208e-30 -1.27306317e-28] [ 2.68013299e-30 2.41211969e-29 -2.94814629e-29] [ 2.34511636e-29 -2.61312966e-29 -1.20605984e-29] [ 3.35016623e-29 1.34006649e-30 -5.36026597e-30] [ 7.03534909e-30 1.74208644e-29 5.89629257e-29] [ 1.87609309e-29 -1.60807979e-29 2.68013299e-29] [-1.60807979e-29 -2.14410639e-29 -8.47592057e-29] [ 1.34006649e-29 -8.71043221e-30 -1.54107647e-29] [-3.28316291e-29 -4.28821278e-29 2.74713631e-29] [-2.26136221e-29 -1.07205319e-29 5.82928925e-29] [ 1.60807979e-29 -1.07205319e-29 -2.41211969e-29]] stress = [ 2.74706606e-10 2.74706606e-10 2.74706606e-10 7.76207088e-27 6.32797649e-34 -2.65711230e-50] energy per atom = -14.648135619804963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0