element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 11:36:10 -921.795437 3.6812 BFGS: 1 11:36:10 -926.136974 0.7429 BFGS: 2 11:36:10 -926.465967 0.3557 BFGS: 3 11:36:11 -926.581607 0.2537 BFGS: 4 11:36:11 -926.710740 0.3172 BFGS: 5 11:36:11 -926.761748 0.2506 BFGS: 6 11:36:11 -926.785877 0.1896 BFGS: 7 11:36:11 -926.792436 0.1882 BFGS: 8 11:36:11 -926.794343 0.1878 BFGS: 9 11:36:11 -926.795548 0.1859 BFGS: 10 11:36:11 -926.797587 0.1797 BFGS: 11 11:36:11 -926.800697 0.1670 BFGS: 12 11:36:11 -926.805268 0.1467 BFGS: 13 11:36:11 -926.810257 0.1283 BFGS: 14 11:36:11 -926.815706 0.1131 BFGS: 15 11:36:11 -926.821521 0.1002 BFGS: 16 11:36:11 -926.827576 0.0891 BFGS: 17 11:36:12 -926.833763 0.0822 BFGS: 18 11:36:12 -926.839985 0.0798 BFGS: 19 11:36:12 -926.846152 0.0765 BFGS: 20 11:36:12 -926.852178 0.0747 BFGS: 21 11:36:12 -926.857982 0.0728 BFGS: 22 11:36:12 -926.863490 0.0696 BFGS: 23 11:36:12 -926.868638 0.0727 BFGS: 24 11:36:12 -926.873375 0.0773 BFGS: 25 11:36:12 -926.877657 0.0819 BFGS: 26 11:36:12 -926.881453 0.0865 BFGS: 27 11:36:12 -926.884745 0.0910 BFGS: 28 11:36:12 -926.887521 0.0955 BFGS: 29 11:36:12 -926.889789 0.0999 BFGS: 30 11:36:13 -926.891571 0.1042 BFGS: 31 11:36:13 -926.892917 0.1084 BFGS: 32 11:36:13 -926.893929 0.1125 BFGS: 33 11:36:13 -926.894821 0.1162 BFGS: 34 11:36:13 -926.895973 0.1195 BFGS: 35 11:36:13 -926.897719 0.1222 BFGS: 36 11:36:13 -926.900191 0.1243 BFGS: 37 11:36:13 -926.903382 0.1259 BFGS: 38 11:36:13 -926.907231 0.1270 BFGS: 39 11:36:14 -926.911660 0.1277 BFGS: 40 11:36:14 -926.916619 0.1281 BFGS: 41 11:36:14 -926.922065 0.1282 BFGS: 42 11:36:14 -926.927933 0.1280 BFGS: 43 11:36:14 -926.934164 0.1278 BFGS: 44 11:36:14 -926.940812 0.1273 BFGS: 45 11:36:14 -926.947823 0.1266 BFGS: 46 11:36:14 -926.955138 0.1258 BFGS: 47 11:36:15 -926.962710 0.1247 BFGS: 48 11:36:15 -926.970499 0.1235 BFGS: 49 11:36:15 -926.978468 0.1221 BFGS: 50 11:36:15 -926.986589 0.1208 BFGS: 51 11:36:15 -926.994828 0.1194 BFGS: 52 11:36:15 -927.003153 0.1179 BFGS: 53 11:36:16 -927.011542 0.1165 BFGS: 54 11:36:16 -927.019974 0.1151 BFGS: 55 11:36:16 -927.028403 0.1138 BFGS: 56 11:36:16 -927.036814 0.1124 BFGS: 57 11:36:16 -927.045154 0.1109 BFGS: 58 11:36:16 -927.053416 0.1095 BFGS: 59 11:36:16 -927.061594 0.1080 BFGS: 60 11:36:17 -927.069683 0.1065 BFGS: 61 11:36:17 -927.077672 0.1048 BFGS: 62 11:36:17 -927.085560 0.1031 BFGS: 63 11:36:17 -927.093343 0.1015 BFGS: 64 11:36:17 -927.101027 0.1000 BFGS: 65 11:36:17 -927.108602 0.0984 BFGS: 66 11:36:18 -927.116062 0.0967 BFGS: 67 11:36:18 -927.123408 0.0952 BFGS: 68 11:36:19 -927.130665 0.0940 BFGS: 69 11:36:19 -927.137799 0.0924 BFGS: 70 11:36:19 -927.144815 0.0907 BFGS: 71 11:36:19 -927.151725 0.0893 BFGS: 72 11:36:19 -927.158531 0.0879 BFGS: 73 11:36:20 -927.165235 0.0866 BFGS: 74 11:36:20 -927.171856 0.0855 BFGS: 75 11:36:20 -927.178390 0.0845 BFGS: 76 11:36:21 -927.184840 0.0835 BFGS: 77 11:36:21 -927.191208 0.0826 BFGS: 78 11:36:21 -927.197490 0.0815 BFGS: 79 11:36:21 -927.203689 0.0804 BFGS: 80 11:36:21 -927.209806 0.0794 BFGS: 81 11:36:22 -927.215841 0.0783 BFGS: 82 11:36:22 -927.221796 0.0773 BFGS: 83 11:36:22 -927.227671 0.0762 BFGS: 84 11:36:22 -927.233465 0.0752 BFGS: 85 11:36:22 -927.239181 0.0742 BFGS: 86 11:36:23 -927.244818 0.0731 BFGS: 87 11:36:23 -927.250377 0.0721 BFGS: 88 11:36:23 -927.255858 0.0711 BFGS: 89 11:36:23 -927.261260 0.0700 BFGS: 90 11:36:23 -927.266585 0.0690 BFGS: 91 11:36:24 -927.271837 0.0681 BFGS: 92 11:36:24 -927.277030 0.0673 BFGS: 93 11:36:24 -927.282152 0.0664 BFGS: 94 11:36:24 -927.287203 0.0655 BFGS: 95 11:36:25 -927.292183 0.0645 BFGS: 96 11:36:25 -927.297090 0.0636 BFGS: 97 11:36:25 -927.301924 0.0626 BFGS: 98 11:36:25 -927.306685 0.0616 BFGS: 99 11:36:26 -927.311370 0.0606 BFGS: 100 11:36:26 -927.316003 0.0600 BFGS: 101 11:36:26 -927.320581 0.0593 BFGS: 102 11:36:27 -927.325104 0.0586 BFGS: 103 11:36:27 -927.329556 0.0576 BFGS: 104 11:36:27 -927.333937 0.0567 BFGS: 105 11:36:27 -927.338247 0.0556 BFGS: 106 11:36:28 -927.342476 0.0545 BFGS: 107 11:36:28 -927.346624 0.0534 BFGS: 108 11:36:28 -927.350688 0.0523 BFGS: 109 11:36:29 -927.354669 0.0512 BFGS: 110 11:36:29 -927.358549 0.0496 BFGS: 111 11:36:29 -927.362306 0.0479 BFGS: 112 11:36:29 -927.365937 0.0462 BFGS: 113 11:36:30 -927.369439 0.0444 BFGS: 114 11:36:30 -927.372810 0.0427 BFGS: 115 11:36:30 -927.376032 0.0405 BFGS: 116 11:36:30 -927.379076 0.0381 BFGS: 117 11:36:31 -927.381943 0.0357 BFGS: 118 11:36:31 -927.384627 0.0332 BFGS: 119 11:36:32 -927.387122 0.0310 BFGS: 120 11:36:32 -927.389426 0.0292 BFGS: 121 11:36:32 -927.391532 0.0272 BFGS: 122 11:36:33 -927.393440 0.0251 BFGS: 123 11:36:33 -927.395146 0.0229 BFGS: 124 11:36:33 -927.396647 0.0205 BFGS: 125 11:36:33 -927.397942 0.0180 BFGS: 126 11:36:34 -927.399022 0.0154 BFGS: 127 11:36:34 -927.399878 0.0126 BFGS: 128 11:36:34 -927.400506 0.0096 BFGS: 129 11:36:34 -927.400901 0.0063 BFGS: 130 11:36:35 -927.401056 0.0027 BFGS: 131 11:36:35 -927.401059 0.0020 BFGS: 132 11:36:35 -927.401061 0.0012 BFGS: 133 11:36:35 -927.401064 0.0001 BFGS: 134 11:36:36 -927.401064 0.0001 BFGS: 135 11:36:36 -927.401064 0.0000 BFGS: 136 11:36:36 -927.401064 0.0000 BFGS: 137 11:36:36 -927.401064 0.0000 BFGS: 138 11:36:36 -927.401064 0.0000 BFGS: 139 11:36:37 -927.401064 0.0000 BFGS: 140 11:36:37 -927.401064 0.0000 BFGS: 141 11:36:37 -927.401064 0.0000 BFGS: 142 11:36:37 -927.401064 0.0000 Minimization converged after 142 steps. Maximum force component: 4.485601172753049e-09 eV/Angstrom Maximum stress component: 6.225612810502515e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 5.54210977e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 2.37048213e-32] [5.00000000e-01 5.00000000e-01 1.58032142e-33] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.18231675e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.57097122e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.57097122e-01 2.50000000e-01] [2.42902878e-01 2.42902878e-01 2.50000000e-01] [4.23763789e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.04304556e-02 5.83333333e-01] [9.09569544e-01 5.76236211e-01 5.83333333e-01] [9.04304556e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.23763789e-01 9.16666667e-01] [5.76236211e-01 9.09569544e-01 9.16666667e-01] [2.42902878e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 2.42902878e-01 7.50000000e-01] [7.57097122e-01 7.57097122e-01 7.50000000e-01] [9.09569544e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.76236211e-01 8.33333333e-02] [4.23763789e-01 9.04304556e-02 8.33333333e-02] [5.76236211e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.09569544e-01 4.16666667e-01] [9.04304556e-02 4.23763789e-01 4.16666667e-01] [4.70130168e-01 5.91290378e-01 2.80430497e-01] [4.08709622e-01 8.78839791e-01 2.80430497e-01] [1.21160209e-01 5.29869832e-01 2.80430497e-01] [5.91290378e-01 4.70130168e-01 2.19569503e-01] [8.78839791e-01 4.08709622e-01 2.19569503e-01] [5.29869832e-01 1.21160209e-01 2.19569503e-01] [1.36796835e-01 9.24623711e-01 6.13763830e-01] [7.53762890e-02 2.12173124e-01 6.13763830e-01] [7.87826876e-01 8.63203165e-01 6.13763830e-01] [2.57957044e-01 8.03463502e-01 5.52902837e-01] [5.45506457e-01 7.42042956e-01 5.52902837e-01] [1.96536498e-01 4.54493543e-01 5.52902837e-01] [8.03463502e-01 2.57957044e-01 9.47097163e-01] [7.42042956e-01 5.45506457e-01 9.47097163e-01] [4.54493543e-01 1.96536498e-01 9.47097163e-01] [9.24623711e-01 1.36796835e-01 8.86236170e-01] [2.12173124e-01 7.53762890e-02 8.86236170e-01] [8.63203165e-01 7.87826876e-01 8.86236170e-01] [5.29869832e-01 4.08709622e-01 7.19569503e-01] [5.91290378e-01 1.21160209e-01 7.19569503e-01] [8.78839791e-01 4.70130168e-01 7.19569503e-01] [4.08709622e-01 5.29869832e-01 7.80430497e-01] [1.21160209e-01 5.91290378e-01 7.80430497e-01] [4.70130168e-01 8.78839791e-01 7.80430497e-01] [1.96536498e-01 7.42042956e-01 5.29028365e-02] [2.57957044e-01 4.54493543e-01 5.29028365e-02] [5.45506457e-01 8.03463502e-01 5.29028365e-02] [7.53762890e-02 8.63203165e-01 1.13763830e-01] [7.87826876e-01 9.24623711e-01 1.13763830e-01] [1.36796835e-01 2.12173124e-01 1.13763830e-01] [8.63203165e-01 7.53762890e-02 3.86236170e-01] [9.24623711e-01 7.87826876e-01 3.86236170e-01] [2.12173124e-01 1.36796835e-01 3.86236170e-01] [7.42042956e-01 1.96536498e-01 4.47097163e-01] [4.54493543e-01 2.57957044e-01 4.47097163e-01] [8.03463502e-01 5.45506457e-01 4.47097163e-01] [5.90721639e-01 8.33743901e-01 2.84740220e-01] [1.66256099e-01 7.56977739e-01 2.84740220e-01] [2.43022261e-01 4.09278361e-01 2.84740220e-01] [8.33743901e-01 5.90721639e-01 2.15259780e-01] [7.56977739e-01 1.66256099e-01 2.15259780e-01] [4.09278361e-01 2.43022261e-01 2.15259780e-01] [2.57388306e-01 1.67077234e-01 6.18073553e-01] [8.32922766e-01 9.03110720e-02 6.18073553e-01] [9.09688928e-01 7.42611694e-01 6.18073553e-01] [5.00410567e-01 9.24054973e-01 5.48593114e-01] [4.23644405e-01 4.99589433e-01 5.48593114e-01] [7.59450273e-02 5.76355595e-01 5.48593114e-01] [9.24054973e-01 5.00410567e-01 9.51406886e-01] [4.99589433e-01 4.23644405e-01 9.51406886e-01] [5.76355595e-01 7.59450273e-02 9.51406886e-01] [1.67077234e-01 2.57388306e-01 8.81926447e-01] [9.03110720e-02 8.32922766e-01 8.81926447e-01] [7.42611694e-01 9.09688928e-01 8.81926447e-01] [4.09278361e-01 1.66256099e-01 7.15259780e-01] [8.33743901e-01 2.43022261e-01 7.15259780e-01] [7.56977739e-01 5.90721639e-01 7.15259780e-01] [1.66256099e-01 4.09278361e-01 7.84740220e-01] [2.43022261e-01 8.33743901e-01 7.84740220e-01] [5.90721639e-01 7.56977739e-01 7.84740220e-01] [7.59450273e-02 4.99589433e-01 4.85931138e-02] [5.00410567e-01 5.76355595e-01 4.85931138e-02] [4.23644405e-01 9.24054973e-01 4.85931138e-02] [8.32922766e-01 7.42611694e-01 1.18073553e-01] [9.09688928e-01 1.67077234e-01 1.18073553e-01] [2.57388306e-01 9.03110720e-02 1.18073553e-01] [7.42611694e-01 8.32922766e-01 3.81926447e-01] [1.67077234e-01 9.09688928e-01 3.81926447e-01] [9.03110720e-02 2.57388306e-01 3.81926447e-01] [4.99589433e-01 7.59450273e-02 4.51406886e-01] [5.76355595e-01 5.00410567e-01 4.51406886e-01] [9.24054973e-01 4.23644405e-01 4.51406886e-01]] cellpar = Cell([[7.704349209209109, 7.333001767649937e-17, 2.7679348604861187e-16], [-3.852174604604553, 6.6721621348016615, 5.786386409539363e-16], [8.159742544733379e-17, 2.797276141714044e-15, 31.198594070300828]]) forces = [[ 6.75295543e-31 -4.67858477e-30 -1.09383783e-29] [-2.02588663e-30 1.16964619e-30 1.91421620e-29] [-2.36353440e-30 6.43305405e-30 -1.09383783e-29] [ 2.56731951e-46 1.16964619e-30 -5.46918915e-30] [-3.71412549e-30 7.60270024e-30 6.83600199e-46] [-6.75295543e-31 -1.16964619e-30 -2.73459457e-30] [ 2.02588663e-30 -4.67858477e-30 1.09383783e-29] [ 4.05177326e-30 -1.18735843e-45 -1.36729729e-29] [ 4.38942103e-30 -5.84823096e-31 9.57108101e-30] [-5.06471658e-30 -2.33929238e-30 2.87132430e-29] [ 6.75295543e-30 -4.67858477e-30 1.36729729e-29] [ 3.37647772e-30 -3.50893857e-30 1.64075674e-29] [ 6.75295543e-31 -4.67858477e-30 -1.09383783e-29] [-2.02588663e-30 1.16964619e-30 1.91421620e-29] [-2.36353440e-30 6.43305405e-30 -1.09383783e-29] [ 6.75295543e-31 1.16964619e-30 -5.46918915e-30] [-4.05177326e-30 8.18752334e-30 7.34318577e-46] [-6.75295543e-31 -1.16964619e-30 -2.73459457e-30] [ 3.21600633e-09 3.06093726e-26 1.15542206e-25] [-1.60800316e-09 2.78514318e-09 2.41533461e-25] [-1.60800316e-09 -2.78514318e-09 -3.57076863e-25] [ 3.21600633e-09 3.06099574e-26 1.15538104e-25] [-1.60800316e-09 2.78514318e-09 2.41540297e-25] [-1.60800316e-09 -2.78514318e-09 -3.57080538e-25] [ 3.21600633e-09 3.06099574e-26 1.15541181e-25] [-1.60800316e-09 2.78514318e-09 2.41536537e-25] [-1.60800316e-09 -2.78514318e-09 -3.57077718e-25] [-3.21600633e-09 -3.06076181e-26 -1.15538446e-25] [ 1.60800316e-09 -2.78514318e-09 -2.41534144e-25] [ 1.60800316e-09 2.78514318e-09 3.57083529e-25] [-3.21600633e-09 -3.06093726e-26 -1.15537335e-25] [ 1.60800316e-09 -2.78514318e-09 -2.41538246e-25] [ 1.60800316e-09 2.78514318e-09 3.57079256e-25] [-3.21600633e-09 -3.06076181e-26 -1.15538446e-25] [ 1.60800316e-09 -2.78514318e-09 -2.41535512e-25] [ 1.60800316e-09 2.78514318e-09 3.57081478e-25] [-2.73918007e-09 2.16421131e-09 3.20874979e-09] [-5.04671941e-10 -3.45430519e-09 3.20874979e-09] [ 3.24385201e-09 1.29009387e-09 3.20874979e-09] [ 3.24385201e-09 -1.29009387e-09 -3.20874979e-09] [-2.73918007e-09 -2.16421131e-09 -3.20874979e-09] [-5.04671941e-10 3.45430519e-09 -3.20874979e-09] [-2.73918007e-09 2.16421131e-09 3.20874979e-09] [-5.04671941e-10 -3.45430519e-09 3.20874979e-09] [ 3.24385201e-09 1.29009387e-09 3.20874979e-09] [ 3.24385201e-09 -1.29009387e-09 -3.20874979e-09] [-2.73918007e-09 -2.16421131e-09 -3.20874979e-09] [-5.04671941e-10 3.45430519e-09 -3.20874979e-09] [-2.73918007e-09 2.16421131e-09 3.20874979e-09] [-5.04671941e-10 -3.45430519e-09 3.20874979e-09] [ 3.24385201e-09 1.29009387e-09 3.20874979e-09] [ 3.24385201e-09 -1.29009387e-09 -3.20874979e-09] [-2.73918007e-09 -2.16421131e-09 -3.20874979e-09] [-5.04671941e-10 3.45430519e-09 -3.20874979e-09] [ 2.73918007e-09 -2.16421131e-09 -3.20874979e-09] [ 5.04671941e-10 3.45430519e-09 -3.20874979e-09] [-3.24385201e-09 -1.29009387e-09 -3.20874979e-09] [-3.24385201e-09 1.29009387e-09 3.20874979e-09] [ 2.73918007e-09 2.16421131e-09 3.20874979e-09] [ 5.04671941e-10 -3.45430519e-09 3.20874979e-09] [ 2.73918007e-09 -2.16421131e-09 -3.20874979e-09] [ 5.04671941e-10 3.45430519e-09 -3.20874979e-09] [-3.24385201e-09 -1.29009387e-09 -3.20874979e-09] [-3.24385201e-09 1.29009387e-09 3.20874979e-09] [ 2.73918007e-09 2.16421131e-09 3.20874979e-09] [ 5.04671941e-10 -3.45430519e-09 3.20874979e-09] [ 2.73918007e-09 -2.16421131e-09 -3.20874979e-09] [ 5.04671941e-10 3.45430519e-09 -3.20874979e-09] [-3.24385201e-09 -1.29009387e-09 -3.20874979e-09] [-3.24385201e-09 1.29009387e-09 3.20874979e-09] [ 2.73918007e-09 2.16421131e-09 3.20874979e-09] [ 5.04671941e-10 -3.45430519e-09 3.20874979e-09] [-1.10520856e-09 4.48560117e-09 2.81054739e-09] [-3.33204029e-09 -3.19993928e-09 2.81054739e-09] [ 4.43724885e-09 -1.28566190e-09 2.81054739e-09] [ 4.43724885e-09 1.28566190e-09 -2.81054739e-09] [-1.10520856e-09 -4.48560117e-09 -2.81054739e-09] [-3.33204029e-09 3.19993928e-09 -2.81054739e-09] [-1.10520856e-09 4.48560117e-09 2.81054739e-09] [-3.33204029e-09 -3.19993928e-09 2.81054739e-09] [ 4.43724885e-09 -1.28566190e-09 2.81054739e-09] [ 4.43724885e-09 1.28566190e-09 -2.81054739e-09] [-1.10520856e-09 -4.48560117e-09 -2.81054739e-09] [-3.33204029e-09 3.19993928e-09 -2.81054739e-09] [-1.10520856e-09 4.48560117e-09 2.81054739e-09] [-3.33204029e-09 -3.19993928e-09 2.81054739e-09] [ 4.43724885e-09 -1.28566190e-09 2.81054739e-09] [ 4.43724885e-09 1.28566190e-09 -2.81054739e-09] [-1.10520856e-09 -4.48560117e-09 -2.81054739e-09] [-3.33204029e-09 3.19993928e-09 -2.81054739e-09] [ 1.10520856e-09 -4.48560117e-09 -2.81054739e-09] [ 3.33204029e-09 3.19993928e-09 -2.81054739e-09] [-4.43724885e-09 1.28566190e-09 -2.81054739e-09] [-4.43724885e-09 -1.28566190e-09 2.81054739e-09] [ 1.10520856e-09 4.48560117e-09 2.81054739e-09] [ 3.33204029e-09 -3.19993928e-09 2.81054739e-09] [ 1.10520856e-09 -4.48560117e-09 -2.81054739e-09] [ 3.33204029e-09 3.19993928e-09 -2.81054739e-09] [-4.43724885e-09 1.28566190e-09 -2.81054739e-09] [-4.43724885e-09 -1.28566190e-09 2.81054739e-09] [ 1.10520856e-09 4.48560117e-09 2.81054739e-09] [ 3.33204029e-09 -3.19993928e-09 2.81054739e-09] [ 1.10520856e-09 -4.48560117e-09 -2.81054739e-09] [ 3.33204029e-09 3.19993928e-09 -2.81054739e-09] [-4.43724885e-09 1.28566190e-09 -2.81054739e-09] [-4.43724885e-09 -1.28566190e-09 2.81054739e-09] [ 1.10520856e-09 4.48560117e-09 2.81054739e-09] [ 3.33204029e-09 -3.19993928e-09 2.81054739e-09]] stress = [-4.84149604e-12 -4.84149604e-12 6.22561281e-11 -1.67372541e-27 -6.36525691e-28 3.52339087e-27] energy per atom = -8.58704688785471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0