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 09:26:43 -921.795437 3.681239 BFGS: 1 09:26:43 -926.136974 0.742905 BFGS: 2 09:26:43 -926.465967 0.355729 BFGS: 3 09:26:43 -926.581607 0.253684 BFGS: 4 09:26:44 -926.710740 0.317228 BFGS: 5 09:26:44 -926.761748 0.250638 BFGS: 6 09:26:44 -926.785877 0.189572 BFGS: 7 09:26:44 -926.792436 0.188190 BFGS: 8 09:26:44 -926.794343 0.187759 BFGS: 9 09:26:44 -926.795548 0.185887 BFGS: 10 09:26:44 -926.797587 0.179688 BFGS: 11 09:26:44 -926.800697 0.166991 BFGS: 12 09:26:44 -926.805268 0.146713 BFGS: 13 09:26:44 -926.810257 0.128304 BFGS: 14 09:26:45 -926.815706 0.113067 BFGS: 15 09:26:45 -926.821521 0.100220 BFGS: 16 09:26:45 -926.827576 0.089051 BFGS: 17 09:26:45 -926.833763 0.082243 BFGS: 18 09:26:45 -926.839985 0.079783 BFGS: 19 09:26:45 -926.846152 0.076464 BFGS: 20 09:26:45 -926.852178 0.074664 BFGS: 21 09:26:45 -926.857982 0.072777 BFGS: 22 09:26:46 -926.863490 0.069555 BFGS: 23 09:26:46 -926.868638 0.072703 BFGS: 24 09:26:46 -926.873375 0.077323 BFGS: 25 09:26:46 -926.877657 0.081921 BFGS: 26 09:26:46 -926.881453 0.086487 BFGS: 27 09:26:46 -926.884745 0.091010 BFGS: 28 09:26:46 -926.887521 0.095488 BFGS: 29 09:26:47 -926.889789 0.099903 BFGS: 30 09:26:47 -926.891571 0.104233 BFGS: 31 09:26:47 -926.892917 0.108446 BFGS: 32 09:26:47 -926.893929 0.112487 BFGS: 33 09:26:48 -926.894821 0.116244 BFGS: 34 09:26:48 -926.895973 0.119534 BFGS: 35 09:26:48 -926.897719 0.122229 BFGS: 36 09:26:48 -926.900191 0.124324 BFGS: 37 09:26:48 -926.903382 0.125878 BFGS: 38 09:26:49 -926.907231 0.126969 BFGS: 39 09:26:49 -926.911660 0.127693 BFGS: 40 09:26:49 -926.916619 0.128086 BFGS: 41 09:26:49 -926.922065 0.128160 BFGS: 42 09:26:49 -926.927933 0.127991 BFGS: 43 09:26:50 -926.934164 0.127787 BFGS: 44 09:26:50 -926.940812 0.127333 BFGS: 45 09:26:50 -926.947823 0.126648 BFGS: 46 09:26:50 -926.955138 0.125763 BFGS: 47 09:26:50 -926.962710 0.124704 BFGS: 48 09:26:50 -926.970499 0.123490 BFGS: 49 09:26:50 -926.978468 0.122135 BFGS: 50 09:26:50 -926.986589 0.120805 BFGS: 51 09:26:51 -926.994828 0.119416 BFGS: 52 09:26:51 -927.003153 0.117928 BFGS: 53 09:26:51 -927.011542 0.116460 BFGS: 54 09:26:51 -927.019974 0.115130 BFGS: 55 09:26:51 -927.028403 0.113769 BFGS: 56 09:26:51 -927.036814 0.112371 BFGS: 57 09:26:52 -927.045154 0.110944 BFGS: 58 09:26:52 -927.053416 0.109491 BFGS: 59 09:26:52 -927.061594 0.108014 BFGS: 60 09:26:52 -927.069683 0.106456 BFGS: 61 09:26:52 -927.077672 0.104799 BFGS: 62 09:26:52 -927.085560 0.103122 BFGS: 63 09:26:53 -927.093343 0.101506 BFGS: 64 09:26:53 -927.101027 0.100012 BFGS: 65 09:26:53 -927.108602 0.098407 BFGS: 66 09:26:53 -927.116062 0.096725 BFGS: 67 09:26:53 -927.123408 0.095193 BFGS: 68 09:26:53 -927.130665 0.094040 BFGS: 69 09:26:53 -927.137799 0.092420 BFGS: 70 09:26:54 -927.144815 0.090742 BFGS: 71 09:26:54 -927.151725 0.089310 BFGS: 72 09:26:54 -927.158531 0.087905 BFGS: 73 09:26:54 -927.165235 0.086621 BFGS: 74 09:26:54 -927.171856 0.085549 BFGS: 75 09:26:54 -927.178390 0.084536 BFGS: 76 09:26:55 -927.184840 0.083546 BFGS: 77 09:26:55 -927.191208 0.082550 BFGS: 78 09:26:55 -927.197490 0.081484 BFGS: 79 09:26:55 -927.203689 0.080426 BFGS: 80 09:26:55 -927.209806 0.079373 BFGS: 81 09:26:55 -927.215841 0.078326 BFGS: 82 09:26:55 -927.221796 0.077283 BFGS: 83 09:26:56 -927.227671 0.076243 BFGS: 84 09:26:56 -927.233465 0.075206 BFGS: 85 09:26:56 -927.239181 0.074171 BFGS: 86 09:26:56 -927.244818 0.073139 BFGS: 87 09:26:56 -927.250377 0.072107 BFGS: 88 09:26:56 -927.255858 0.071077 BFGS: 89 09:26:56 -927.261260 0.070047 BFGS: 90 09:26:56 -927.266585 0.069018 BFGS: 91 09:26:57 -927.271837 0.068140 BFGS: 92 09:26:57 -927.277030 0.067334 BFGS: 93 09:26:57 -927.282152 0.066413 BFGS: 94 09:26:57 -927.287203 0.065464 BFGS: 95 09:26:57 -927.292183 0.064508 BFGS: 96 09:26:57 -927.297090 0.063561 BFGS: 97 09:26:58 -927.301924 0.062604 BFGS: 98 09:26:58 -927.306685 0.061561 BFGS: 99 09:26:58 -927.311370 0.060609 BFGS: 100 09:26:58 -927.316003 0.059990 BFGS: 101 09:26:58 -927.320581 0.059328 BFGS: 102 09:26:58 -927.325104 0.058561 BFGS: 103 09:26:58 -927.329556 0.057625 BFGS: 104 09:26:59 -927.333937 0.056667 BFGS: 105 09:26:59 -927.338247 0.055639 BFGS: 106 09:26:59 -927.342476 0.054523 BFGS: 107 09:26:59 -927.346624 0.053409 BFGS: 108 09:26:59 -927.350688 0.052291 BFGS: 109 09:26:59 -927.354669 0.051169 BFGS: 110 09:26:59 -927.358549 0.049575 BFGS: 111 09:27:00 -927.362306 0.047865 BFGS: 112 09:27:00 -927.365937 0.046151 BFGS: 113 09:27:00 -927.369439 0.044417 BFGS: 114 09:27:00 -927.372810 0.042659 BFGS: 115 09:27:00 -927.376032 0.040460 BFGS: 116 09:27:00 -927.379076 0.038098 BFGS: 117 09:27:00 -927.381943 0.035690 BFGS: 118 09:27:00 -927.384627 0.033230 BFGS: 119 09:27:00 -927.387122 0.030984 BFGS: 120 09:27:01 -927.389426 0.029175 BFGS: 121 09:27:01 -927.391532 0.027213 BFGS: 122 09:27:01 -927.393440 0.025103 BFGS: 123 09:27:01 -927.395146 0.022874 BFGS: 124 09:27:01 -927.396647 0.020509 BFGS: 125 09:27:01 -927.397942 0.018007 BFGS: 126 09:27:01 -927.399022 0.015368 BFGS: 127 09:27:01 -927.399878 0.012576 BFGS: 128 09:27:02 -927.400506 0.009589 BFGS: 129 09:27:02 -927.400901 0.006346 BFGS: 130 09:27:02 -927.401056 0.002692 BFGS: 131 09:27:02 -927.401059 0.001987 BFGS: 132 09:27:02 -927.401061 0.001212 BFGS: 133 09:27:02 -927.401064 0.000138 BFGS: 134 09:27:02 -927.401064 0.000095 BFGS: 135 09:27:02 -927.401064 0.000033 BFGS: 136 09:27:03 -927.401064 0.000014 BFGS: 137 09:27:03 -927.401064 0.000006 BFGS: 138 09:27:03 -927.401064 0.000002 BFGS: 139 09:27:03 -927.401064 0.000001 BFGS: 140 09:27:03 -927.401064 0.000000 BFGS: 141 09:27:03 -927.401064 0.000000 BFGS: 142 09:27:04 -927.401064 0.000000 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