element(s): ['Cu', 'Mg', 'Si'] AFLOW prototype label: A16B6C7_cF116_225_2f_e_ad Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.705', '0.29632707', '0.66725823', '0.88007167'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Mg', 'Si', 'Si'] representative atom coordinates = [[0.66725823 0.66725823 0.66725823] [0.88007167 0.88007167 0.88007167] [0.29632707 0. 0. ] [0. 0. 0. ] [0. 0.25 0.25 ]] spacegroup = 225 cell = [[11.705, 0, 0], [0, 11.705, 0], [0, 0, 11.705]] ========================================= Step Time Energy fmax BFGS: 0 12:45:16 -1292.973054 7.1172 BFGS: 1 12:45:17 -1296.438319 7.0423 BFGS: 2 12:45:17 -1298.457137 6.8816 BFGS: 3 12:45:18 -1299.973956 6.7613 BFGS: 4 12:45:18 -1301.286656 6.6542 BFGS: 5 12:45:18 -1302.501188 6.5594 BFGS: 6 12:45:18 -1303.659389 6.4723 BFGS: 7 12:45:19 -1304.779831 6.3903 BFGS: 8 12:45:19 -1305.871673 6.3134 BFGS: 9 12:45:19 -1306.939793 6.2379 BFGS: 10 12:45:19 -1307.986308 6.1643 BFGS: 11 12:45:19 -1309.012646 6.0922 BFGS: 12 12:45:19 -1310.019726 6.0212 BFGS: 13 12:45:19 -1311.008201 5.9510 BFGS: 14 12:45:20 -1311.978840 5.8848 BFGS: 15 12:45:20 -1312.932466 5.8157 BFGS: 16 12:45:20 -1313.868986 5.7469 BFGS: 17 12:45:20 -1314.788961 5.6784 BFGS: 18 12:45:20 -1315.692904 5.6098 BFGS: 19 12:45:20 -1316.581336 5.5414 BFGS: 20 12:45:20 -1317.454764 5.4728 BFGS: 21 12:45:21 -1318.313677 5.4042 BFGS: 22 12:45:21 -1319.158819 5.3384 BFGS: 23 12:45:21 -1319.990653 5.2696 BFGS: 24 12:45:21 -1320.809258 5.2006 BFGS: 25 12:45:21 -1321.614963 5.1314 BFGS: 26 12:45:22 -1322.408103 5.0619 BFGS: 27 12:45:22 -1323.188963 4.9922 BFGS: 28 12:45:23 -1323.957795 4.9223 BFGS: 29 12:45:23 -1324.714816 4.8521 BFGS: 30 12:45:24 -1325.460210 4.7816 BFGS: 31 12:45:24 -1326.194132 4.7108 BFGS: 32 12:45:24 -1326.916708 4.6397 BFGS: 33 12:45:25 -1327.628055 4.5766 BFGS: 34 12:45:25 -1328.329923 4.5041 BFGS: 35 12:45:26 -1329.020357 4.4323 BFGS: 36 12:45:26 -1329.699767 4.3598 BFGS: 37 12:45:26 -1330.368692 4.2920 BFGS: 38 12:45:27 -1331.026386 4.2190 BFGS: 39 12:45:27 -1331.673150 4.1451 BFGS: 40 12:45:28 -1332.308795 4.0710 BFGS: 41 12:45:28 -1332.933338 3.9963 BFGS: 42 12:45:28 -1333.546710 3.9213 BFGS: 43 12:45:28 -1334.148859 3.8457 BFGS: 44 12:45:28 -1334.739719 3.7696 BFGS: 45 12:45:29 -1335.319219 3.6931 BFGS: 46 12:45:29 -1335.887282 3.6160 BFGS: 47 12:45:29 -1336.443824 3.5384 BFGS: 48 12:45:30 -1336.988759 3.4603 BFGS: 49 12:45:30 -1337.521995 3.3817 BFGS: 50 12:45:30 -1338.043439 3.3025 BFGS: 51 12:45:30 -1338.552992 3.2227 BFGS: 52 12:45:31 -1339.050641 3.1430 BFGS: 53 12:45:31 -1339.536176 3.0621 BFGS: 54 12:45:31 -1340.009636 2.9819 BFGS: 55 12:45:31 -1340.470829 2.8998 BFGS: 56 12:45:31 -1340.919611 2.8171 BFGS: 57 12:45:31 -1341.355887 2.7337 BFGS: 58 12:45:32 -1341.779536 2.6498 BFGS: 59 12:45:32 -1342.190444 2.5652 BFGS: 60 12:45:32 -1342.588497 2.4800 BFGS: 61 12:45:32 -1342.973578 2.3942 BFGS: 62 12:45:32 -1343.345570 2.3078 BFGS: 63 12:45:32 -1343.704356 2.2207 BFGS: 64 12:45:33 -1344.049818 2.1330 BFGS: 65 12:45:33 -1344.381837 2.0446 BFGS: 66 12:45:33 -1344.700293 1.9556 BFGS: 67 12:45:33 -1345.005068 1.8659 BFGS: 68 12:45:33 -1345.296041 1.7756 BFGS: 69 12:45:33 -1345.573090 1.6847 BFGS: 70 12:45:34 -1345.836096 1.5931 BFGS: 71 12:45:34 -1346.084935 1.5009 BFGS: 72 12:45:34 -1346.319485 1.4080 BFGS: 73 12:45:34 -1346.539624 1.3145 BFGS: 74 12:45:35 -1346.745228 1.2204 BFGS: 75 12:45:35 -1346.936174 1.1256 BFGS: 76 12:45:35 -1347.112335 1.0303 BFGS: 77 12:45:36 -1347.273587 0.9343 BFGS: 78 12:45:36 -1347.419804 0.8378 BFGS: 79 12:45:37 -1347.550859 0.7407 BFGS: 80 12:45:37 -1347.666624 0.6431 BFGS: 81 12:45:37 -1347.766969 0.5450 BFGS: 82 12:45:38 -1347.851764 0.4465 BFGS: 83 12:45:38 -1347.920924 0.3494 BFGS: 84 12:45:39 -1347.974574 0.2511 BFGS: 85 12:45:39 -1348.013174 0.1589 BFGS: 86 12:45:39 -1348.036139 0.0663 BFGS: 87 12:45:40 -1348.042964 0.0476 BFGS: 88 12:45:40 -1348.043279 0.0380 BFGS: 89 12:45:40 -1348.044009 0.0308 BFGS: 90 12:45:41 -1348.044185 0.0071 BFGS: 91 12:45:41 -1348.044191 0.0015 BFGS: 92 12:45:41 -1348.044192 0.0013 BFGS: 93 12:45:42 -1348.044193 0.0010 BFGS: 94 12:45:42 -1348.044194 0.0010 BFGS: 95 12:45:42 -1348.044194 0.0004 BFGS: 96 12:45:43 -1348.044194 0.0000 BFGS: 97 12:45:43 -1348.044194 0.0000 BFGS: 98 12:45:43 -1348.044194 0.0000 BFGS: 99 12:45:44 -1348.044194 0.0000 Minimization converged after 99 steps. Maximum force component: 3.0461095575705416e-09 eV/Angstrom Maximum stress component: 1.8648087679496557e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', '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 = [[6.64468254e-01 6.64468254e-01 6.64468254e-01] [3.35531746e-01 3.35531746e-01 6.64468254e-01] [3.35531746e-01 6.64468254e-01 3.35531746e-01] [6.64468254e-01 3.35531746e-01 3.35531746e-01] [6.64468254e-01 6.64468254e-01 3.35531746e-01] [3.35531746e-01 3.35531746e-01 3.35531746e-01] [6.64468254e-01 3.35531746e-01 6.64468254e-01] [3.35531746e-01 6.64468254e-01 6.64468254e-01] [6.64468254e-01 1.64468254e-01 1.64468254e-01] [3.35531746e-01 8.35531746e-01 1.64468254e-01] [3.35531746e-01 1.64468254e-01 8.35531746e-01] [6.64468254e-01 8.35531746e-01 8.35531746e-01] [6.64468254e-01 1.64468254e-01 8.35531746e-01] [3.35531746e-01 8.35531746e-01 8.35531746e-01] [6.64468254e-01 8.35531746e-01 1.64468254e-01] [3.35531746e-01 1.64468254e-01 1.64468254e-01] [1.64468254e-01 6.64468254e-01 1.64468254e-01] [8.35531746e-01 3.35531746e-01 1.64468254e-01] [8.35531746e-01 6.64468254e-01 8.35531746e-01] [1.64468254e-01 3.35531746e-01 8.35531746e-01] [1.64468254e-01 6.64468254e-01 8.35531746e-01] [8.35531746e-01 3.35531746e-01 8.35531746e-01] [1.64468254e-01 3.35531746e-01 1.64468254e-01] [8.35531746e-01 6.64468254e-01 1.64468254e-01] [1.64468254e-01 1.64468254e-01 6.64468254e-01] [8.35531746e-01 8.35531746e-01 6.64468254e-01] [8.35531746e-01 1.64468254e-01 3.35531746e-01] [1.64468254e-01 8.35531746e-01 3.35531746e-01] [1.64468254e-01 1.64468254e-01 3.35531746e-01] [8.35531746e-01 8.35531746e-01 3.35531746e-01] [1.64468254e-01 8.35531746e-01 6.64468254e-01] [8.35531746e-01 1.64468254e-01 6.64468254e-01] [8.81586240e-01 8.81586240e-01 8.81586240e-01] [1.18413760e-01 1.18413760e-01 8.81586240e-01] [1.18413760e-01 8.81586240e-01 1.18413760e-01] [8.81586240e-01 1.18413760e-01 1.18413760e-01] [8.81586240e-01 8.81586240e-01 1.18413760e-01] [1.18413760e-01 1.18413760e-01 1.18413760e-01] [8.81586240e-01 1.18413760e-01 8.81586240e-01] [1.18413760e-01 8.81586240e-01 8.81586240e-01] [8.81586240e-01 3.81586240e-01 3.81586240e-01] [1.18413760e-01 6.18413760e-01 3.81586240e-01] [1.18413760e-01 3.81586240e-01 6.18413760e-01] [8.81586240e-01 6.18413760e-01 6.18413760e-01] [8.81586240e-01 3.81586240e-01 6.18413760e-01] [1.18413760e-01 6.18413760e-01 6.18413760e-01] [8.81586240e-01 6.18413760e-01 3.81586240e-01] [1.18413760e-01 3.81586240e-01 3.81586240e-01] [3.81586240e-01 8.81586240e-01 3.81586240e-01] [6.18413760e-01 1.18413760e-01 3.81586240e-01] [6.18413760e-01 8.81586240e-01 6.18413760e-01] [3.81586240e-01 1.18413760e-01 6.18413760e-01] [3.81586240e-01 8.81586240e-01 6.18413760e-01] [6.18413760e-01 1.18413760e-01 6.18413760e-01] [3.81586240e-01 1.18413760e-01 3.81586240e-01] [6.18413760e-01 8.81586240e-01 3.81586240e-01] [3.81586240e-01 3.81586240e-01 8.81586240e-01] [6.18413760e-01 6.18413760e-01 8.81586240e-01] [6.18413760e-01 3.81586240e-01 1.18413760e-01] [3.81586240e-01 6.18413760e-01 1.18413760e-01] [3.81586240e-01 3.81586240e-01 1.18413760e-01] [6.18413760e-01 6.18413760e-01 1.18413760e-01] [3.81586240e-01 6.18413760e-01 8.81586240e-01] [6.18413760e-01 3.81586240e-01 8.81586240e-01] [2.87225246e-01 1.51760516e-16 7.58802580e-17] [7.12774754e-01 1.51760516e-16 7.58802580e-17] [1.51760516e-16 2.87225246e-01 7.58802580e-17] [1.51760516e-16 7.12774754e-01 7.58802580e-17] [1.51760516e-16 1.51760516e-16 2.87225246e-01] [1.51760516e-16 1.51760516e-16 7.12774754e-01] [2.87225246e-01 5.00000000e-01 5.00000000e-01] [7.12774754e-01 5.00000000e-01 5.00000000e-01] [1.51760516e-16 7.87225246e-01 5.00000000e-01] [1.51760516e-16 2.12774754e-01 5.00000000e-01] [1.51760516e-16 5.00000000e-01 7.87225246e-01] [1.51760516e-16 5.00000000e-01 2.12774754e-01] [7.87225246e-01 1.51760516e-16 5.00000000e-01] [2.12774754e-01 1.51760516e-16 5.00000000e-01] [5.00000000e-01 2.87225246e-01 5.00000000e-01] [5.00000000e-01 7.12774754e-01 5.00000000e-01] [5.00000000e-01 1.51760516e-16 7.87225246e-01] [5.00000000e-01 1.51760516e-16 2.12774754e-01] [7.87225246e-01 5.00000000e-01 7.58802580e-17] [2.12774754e-01 5.00000000e-01 7.58802580e-17] [5.00000000e-01 7.87225246e-01 7.58802580e-17] [5.00000000e-01 2.12774754e-01 7.58802580e-17] [5.00000000e-01 5.00000000e-01 2.87225246e-01] [5.00000000e-01 5.00000000e-01 7.12774754e-01] [1.51760516e-16 1.51760516e-16 7.58802580e-17] [1.51760516e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.51760516e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.58802580e-17] [1.51760516e-16 2.50000000e-01 2.50000000e-01] [1.51760516e-16 7.50000000e-01 2.50000000e-01] [1.51760516e-16 2.50000000e-01 7.50000000e-01] [1.51760516e-16 7.50000000e-01 7.50000000e-01] [2.50000000e-01 1.51760516e-16 2.50000000e-01] [2.50000000e-01 1.51760516e-16 7.50000000e-01] [7.50000000e-01 1.51760516e-16 2.50000000e-01] [7.50000000e-01 1.51760516e-16 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.58802580e-17] [7.50000000e-01 2.50000000e-01 7.58802580e-17] [2.50000000e-01 7.50000000e-01 7.58802580e-17] [7.50000000e-01 7.50000000e-01 7.58802580e-17] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[11.267029250259736, 6.797292119286603e-32, -7.521895643971555e-32], [2.0472202925670773e-31, 11.267029250259736, -5.105947580463563e-18], [9.150643939106728e-32, -5.105947580463633e-18, 11.267029250259736]]) forces = [[ 1.61843354e-09 1.61843354e-09 1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 -1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 -1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 -1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 1.61843354e-09 -1.61843354e-09] [-1.61843354e-09 -1.61843354e-09 -1.61843354e-09] [ 1.61843354e-09 -1.61843354e-09 1.61843354e-09] [-1.61843354e-09 1.61843354e-09 1.61843354e-09] [-3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 -3.04610956e-09 3.04610956e-09] [ 3.04610956e-09 3.04610956e-09 3.04610956e-09] [-3.04610956e-09 3.04610956e-09 -3.04610956e-09] [ 3.04610956e-09 -3.04610956e-09 -3.04610956e-09] [-1.88961347e-10 -9.25845718e-32 4.62922859e-32] [ 1.88961347e-10 -4.62922859e-32 -1.26151045e-42] [-3.43342948e-42 -1.88961347e-10 8.55864607e-29] [ 3.43342948e-42 1.88961347e-10 -8.56790453e-29] [-4.62922859e-32 8.56790453e-29 -1.88961347e-10] [-4.62922859e-32 -8.56327530e-29 1.88961347e-10] [-1.88961347e-10 2.31461430e-32 9.25845718e-32] [ 1.88961347e-10 1.13998592e-42 -1.26151047e-42] [ 9.25845718e-32 -1.88961347e-10 8.55864607e-29] [ 3.43342948e-42 1.88961347e-10 -8.56327530e-29] [-4.62922859e-32 8.57253376e-29 -1.88961347e-10] [ 1.53467073e-42 -8.56327530e-29 1.88961347e-10] [-1.88961347e-10 -4.62922859e-32 9.25845718e-32] [ 1.88961347e-10 4.62922859e-32 -1.26151049e-42] [-3.43342948e-42 -1.88961347e-10 8.56790453e-29] [ 3.43342948e-42 1.88961347e-10 -8.56327530e-29] [-1.53467073e-42 8.56790453e-29 -1.88961347e-10] [ 4.62922859e-32 -8.56327530e-29 1.88961347e-10] [-1.88961347e-10 -1.13998594e-42 4.62922859e-32] [ 1.88961347e-10 4.62922859e-32 -1.26151049e-42] [ 2.31461429e-32 -1.88961347e-10 8.56327530e-29] [ 3.43342948e-42 1.88961347e-10 -8.56790453e-29] [ 4.62922859e-32 8.57253376e-29 -1.88961347e-10] [ 4.62922859e-32 -8.56327530e-29 1.88961347e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.17961666e-61 -8.14744232e-30 3.70338287e-30] [-1.85169144e-30 9.95284147e-31 5.55507431e-31] [-1.29618401e-30 -2.12944515e-30 -1.27766709e-29] [ 5.55507431e-31 -1.11101486e-30 -9.81396461e-30] [ 5.69395117e-30 7.40676574e-31 -1.74984841e-29] [ 1.37025166e-29 -2.96270630e-30 1.07398103e-29] [-9.81396461e-30 -2.22202972e-30 -1.87020835e-29] [ 5.36990516e-30 -3.14678315e-48 6.94384289e-30] [-1.55542081e-29 -2.96270630e-30 1.34262748e-48] [-2.40719887e-30 8.88811889e-30 -7.40676574e-31] [-1.17582406e-29 -1.18508252e-29 -1.48135315e-30] [ 2.05537749e-29 -1.29618401e-30 5.87399521e-49] [-1.07398103e-29 1.11101486e-30 5.27732059e-30] [-1.70355612e-29 -1.85169144e-30 9.25845718e-31] [ 2.62940184e-29 -1.85169144e-30 1.48135315e-30] [ 2.59005340e-29 -7.40676574e-31 4.72181316e-30] [ 2.07389441e-29 -1.48135315e-30 -1.85169144e-31] [-1.34247629e-29 -1.16656560e-29 -1.85169144e-30] [ 1.15730715e-31 8.43676911e-30 -1.85169144e-30] [-1.85169144e-29 -7.03642746e-30 -1.85169144e-31] [ 3.70338287e-31 -1.11101486e-29 2.22202972e-30] [-2.22202972e-30 -7.40676574e-30 7.91598089e-30] [-1.48135315e-30 -5.92541260e-30 -6.66608917e-30] [ 1.11101486e-30 1.40728549e-29 -1.99982675e-29]] stress = [-1.86480877e-11 -1.86480877e-11 -1.86480877e-11 -5.39312841e-28 7.18510858e-33 1.19552357e-49] energy per atom = -11.621070636920818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0