element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 16:03:44 -967.252819 1.357276 BFGS: 1 16:03:45 -967.946617 0.847743 BFGS: 2 16:03:46 -968.272045 0.450538 BFGS: 3 16:03:46 -968.331388 0.408090 BFGS: 4 16:03:47 -968.381201 0.367756 BFGS: 5 16:03:48 -968.418021 0.340502 BFGS: 6 16:03:49 -968.470575 0.324063 BFGS: 7 16:03:50 -968.513327 0.343177 BFGS: 8 16:03:51 -968.558608 0.369478 BFGS: 9 16:03:52 -968.606460 0.396216 BFGS: 10 16:03:53 -968.654787 0.415836 BFGS: 11 16:03:54 -968.703633 0.430530 BFGS: 12 16:03:54 -968.751599 0.441227 BFGS: 13 16:03:55 -968.797632 0.449093 BFGS: 14 16:03:55 -968.841055 0.454702 BFGS: 15 16:03:55 -968.881546 0.458975 BFGS: 16 16:03:56 -968.918926 0.462204 BFGS: 17 16:03:56 -968.953271 0.463979 BFGS: 18 16:03:57 -968.984803 0.464056 BFGS: 19 16:03:57 -969.013810 0.463038 BFGS: 20 16:03:57 -969.040524 0.461184 BFGS: 21 16:03:57 -969.065202 0.458296 BFGS: 22 16:03:57 -969.088185 0.454306 BFGS: 23 16:03:57 -969.109784 0.449101 BFGS: 24 16:03:58 -969.130306 0.442596 BFGS: 25 16:03:58 -969.150015 0.434902 BFGS: 26 16:03:58 -969.169102 0.426052 BFGS: 27 16:03:59 -969.187717 0.415805 BFGS: 28 16:04:00 -969.206064 0.404232 BFGS: 29 16:04:00 -969.224177 0.391516 BFGS: 30 16:04:00 -969.242077 0.377669 BFGS: 31 16:04:01 -969.259763 0.362818 BFGS: 32 16:04:02 -969.277186 0.347129 BFGS: 33 16:04:02 -969.294272 0.330547 BFGS: 34 16:04:03 -969.310936 0.313051 BFGS: 35 16:04:04 -969.327091 0.294563 BFGS: 36 16:04:05 -969.342613 0.275044 BFGS: 37 16:04:05 -969.357421 0.254587 BFGS: 38 16:04:06 -969.371387 0.233257 BFGS: 39 16:04:07 -969.384379 0.211098 BFGS: 40 16:04:07 -969.396291 0.188137 BFGS: 41 16:04:08 -969.407043 0.164305 BFGS: 42 16:04:09 -969.416619 0.139557 BFGS: 43 16:04:09 -969.425145 0.135718 BFGS: 44 16:04:10 -969.433129 0.143299 BFGS: 45 16:04:11 -969.439289 0.141208 BFGS: 46 16:04:12 -969.447401 0.128292 BFGS: 47 16:04:12 -969.452810 0.118753 BFGS: 48 16:04:14 -969.456929 0.110452 BFGS: 49 16:04:14 -969.461201 0.104101 BFGS: 50 16:04:16 -969.466217 0.100747 BFGS: 51 16:04:17 -969.470185 0.100695 BFGS: 52 16:04:18 -969.474018 0.101760 BFGS: 53 16:04:19 -969.477955 0.103089 BFGS: 54 16:04:20 -969.482172 0.104163 BFGS: 55 16:04:21 -969.486836 0.104683 BFGS: 56 16:04:22 -969.492091 0.104423 BFGS: 57 16:04:22 -969.498036 0.103230 BFGS: 58 16:04:24 -969.504717 0.100986 BFGS: 59 16:04:24 -969.512162 0.097433 BFGS: 60 16:04:24 -969.520271 0.092191 BFGS: 61 16:04:25 -969.528849 0.084444 BFGS: 62 16:04:25 -969.535709 0.075378 BFGS: 63 16:04:26 -969.540971 0.064385 BFGS: 64 16:04:26 -969.543649 0.066579 BFGS: 65 16:04:27 -969.546024 0.077013 BFGS: 66 16:04:27 -969.547672 0.079114 BFGS: 67 16:04:28 -969.549744 0.075630 BFGS: 68 16:04:29 -969.553195 0.066016 BFGS: 69 16:04:30 -969.556299 0.061104 BFGS: 70 16:04:30 -969.559613 0.066771 BFGS: 71 16:04:31 -969.563237 0.070450 BFGS: 72 16:04:31 -969.567188 0.073027 BFGS: 73 16:04:32 -969.571452 0.076962 BFGS: 74 16:04:32 -969.576010 0.081870 BFGS: 75 16:04:32 -969.580836 0.085746 BFGS: 76 16:04:32 -969.585907 0.088639 BFGS: 77 16:04:33 -969.591194 0.090606 BFGS: 78 16:04:33 -969.596666 0.091678 BFGS: 79 16:04:33 -969.602288 0.091899 BFGS: 80 16:04:33 -969.608028 0.091284 BFGS: 81 16:04:33 -969.613855 0.089858 BFGS: 82 16:04:33 -969.619733 0.087685 BFGS: 83 16:04:33 -969.625634 0.084781 BFGS: 84 16:04:33 -969.631518 0.081160 BFGS: 85 16:04:33 -969.637310 0.076876 BFGS: 86 16:04:33 -969.642963 0.071931 BFGS: 87 16:04:34 -969.648397 0.079985 BFGS: 88 16:04:34 -969.653570 0.089439 BFGS: 89 16:04:34 -969.658486 0.098835 BFGS: 90 16:04:34 -969.663127 0.108118 BFGS: 91 16:04:34 -969.667476 0.117206 BFGS: 92 16:04:34 -969.671522 0.125979 BFGS: 93 16:04:34 -969.675267 0.134321 BFGS: 94 16:04:34 -969.678728 0.142167 BFGS: 95 16:04:34 -969.681947 0.149417 BFGS: 96 16:04:34 -969.684981 0.155965 BFGS: 97 16:04:34 -969.687904 0.161700 BFGS: 98 16:04:35 -969.690805 0.166487 BFGS: 99 16:04:35 -969.693791 0.170138 BFGS: 100 16:04:35 -969.696922 0.172686 BFGS: 101 16:04:35 -969.700296 0.174058 BFGS: 102 16:04:35 -969.704003 0.174178 BFGS: 103 16:04:36 -969.708117 0.173004 BFGS: 104 16:04:36 -969.712689 0.170525 BFGS: 105 16:04:36 -969.717749 0.166723 BFGS: 106 16:04:36 -969.723333 0.161483 BFGS: 107 16:04:36 -969.729594 0.154500 BFGS: 108 16:04:36 -969.736485 0.145961 BFGS: 109 16:04:36 -969.743830 0.137021 BFGS: 110 16:04:36 -969.751403 0.137798 BFGS: 111 16:04:37 -969.759053 0.136196 BFGS: 112 16:04:37 -969.766704 0.131968 BFGS: 113 16:04:37 -969.774279 0.124657 BFGS: 114 16:04:37 -969.781639 0.114104 BFGS: 115 16:04:37 -969.788658 0.100183 BFGS: 116 16:04:38 -969.795134 0.098500 BFGS: 117 16:04:38 -969.800855 0.095793 BFGS: 118 16:04:38 -969.805458 0.089715 BFGS: 119 16:04:38 -969.808046 0.079679 BFGS: 120 16:04:38 -969.809082 0.072679 BFGS: 121 16:04:38 -969.810180 0.062406 BFGS: 122 16:04:38 -969.810482 0.059474 BFGS: 123 16:04:38 -969.810853 0.057903 BFGS: 124 16:04:38 -969.811580 0.059218 BFGS: 125 16:04:38 -969.813694 0.066579 BFGS: 126 16:04:38 -969.816824 0.071209 BFGS: 127 16:04:38 -969.820319 0.072381 BFGS: 128 16:04:39 -969.824160 0.071567 BFGS: 129 16:04:39 -969.828260 0.069363 BFGS: 130 16:04:39 -969.832524 0.066112 BFGS: 131 16:04:39 -969.836854 0.062042 BFGS: 132 16:04:39 -969.841150 0.057193 BFGS: 133 16:04:39 -969.845254 0.051769 BFGS: 134 16:04:39 -969.848910 0.046181 BFGS: 135 16:04:40 -969.852126 0.041669 BFGS: 136 16:04:40 -969.854906 0.037294 BFGS: 137 16:04:41 -969.857253 0.032358 BFGS: 138 16:04:41 -969.859164 0.026957 BFGS: 139 16:04:41 -969.860637 0.021085 BFGS: 140 16:04:42 -969.861665 0.014634 BFGS: 141 16:04:42 -969.862239 0.007559 BFGS: 142 16:04:42 -969.862369 0.002194 BFGS: 143 16:04:43 -969.862374 0.001526 BFGS: 144 16:04:43 -969.862379 0.000366 BFGS: 145 16:04:43 -969.862380 0.000234 BFGS: 146 16:04:43 -969.862380 0.000146 BFGS: 147 16:04:44 -969.862380 0.000100 BFGS: 148 16:04:44 -969.862380 0.000047 BFGS: 149 16:04:45 -969.862380 0.000029 BFGS: 150 16:04:45 -969.862380 0.000017 BFGS: 151 16:04:46 -969.862380 0.000008 BFGS: 152 16:04:47 -969.862380 0.000004 BFGS: 153 16:04:47 -969.862380 0.000003 BFGS: 154 16:04:48 -969.862380 0.000001 BFGS: 155 16:04:49 -969.862380 0.000001 BFGS: 156 16:04:49 -969.862380 0.000000 BFGS: 157 16:04:49 -969.862380 0.000000 BFGS: 158 16:04:49 -969.862380 0.000000 BFGS: 159 16:04:50 -969.862380 0.000000 Minimization converged after 159 steps. Maximum force component: 7.421615935525317e-09 eV/Angstrom Maximum stress component: 8.07502189693908e-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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 9.02799908e-35] [8.49639408e-01 5.50263599e-35 5.00000000e-01] [1.50360592e-01 0.00000000e+00 5.00000000e-01] [3.49639408e-01 5.00000000e-01 5.00000000e-01] [6.50360592e-01 5.00000000e-01 5.00000000e-01] [2.59527112e-36 7.79316805e-01 2.23336699e-01] [1.86053117e-36 2.20683195e-01 2.23336699e-01] [1.26497386e-36 7.79316805e-01 7.76663301e-01] [5.50085519e-37 2.20683195e-01 7.76663301e-01] [5.00000000e-01 2.79316805e-01 2.23336699e-01] [5.00000000e-01 7.20683195e-01 2.23336699e-01] [5.00000000e-01 2.79316805e-01 7.76663301e-01] [5.00000000e-01 7.20683195e-01 7.76663301e-01] [7.83465803e-01 0.00000000e+00 1.81376276e-01] [2.16534197e-01 9.31395602e-37 1.81376276e-01] [2.16534197e-01 0.00000000e+00 8.18623724e-01] [7.83465803e-01 1.02304743e-37 8.18623724e-01] [2.83465803e-01 5.00000000e-01 1.81376276e-01] [7.16534197e-01 5.00000000e-01 1.81376276e-01] [7.16534197e-01 5.00000000e-01 8.18623724e-01] [2.83465803e-01 5.00000000e-01 8.18623724e-01] [6.84625318e-01 9.09986738e-01 1.93010695e-36] [3.15374682e-01 9.00132625e-02 2.64037957e-36] [3.15374682e-01 9.09986738e-01 5.67110690e-37] [6.84625318e-01 9.00132625e-02 6.64228934e-37] [1.84625318e-01 4.09986738e-01 3.43249514e-36] [8.15374682e-01 5.90013262e-01 2.36178992e-36] [8.15374682e-01 4.09986738e-01 6.12514422e-36] [1.84625318e-01 5.90013262e-01 2.40367943e-37] [4.11956344e-01 2.96208049e-01 5.00000000e-01] [5.88043656e-01 7.03791951e-01 5.00000000e-01] [5.88043656e-01 2.96208049e-01 5.00000000e-01] [4.11956344e-01 7.03791951e-01 5.00000000e-01] [9.11956344e-01 7.96208049e-01 5.00000000e-01] [8.80436565e-02 2.03791951e-01 5.00000000e-01] [8.80436565e-02 7.96208049e-01 5.00000000e-01] [9.11956344e-01 2.03791951e-01 5.00000000e-01] [9.02430199e-01 9.08421600e-01 2.18433064e-01] [9.75698013e-02 9.15783996e-02 2.18433064e-01] [9.75698013e-02 9.08421600e-01 7.81566936e-01] [9.02430199e-01 9.15783996e-02 7.81566936e-01] [4.02430199e-01 4.08421600e-01 2.18433064e-01] [5.97569801e-01 5.91578400e-01 2.18433064e-01] [5.97569801e-01 4.08421600e-01 7.81566936e-01] [4.02430199e-01 5.91578400e-01 7.81566936e-01] [9.75698013e-02 9.15783996e-02 7.81566936e-01] [9.02430199e-01 9.08421600e-01 7.81566936e-01] [9.02430199e-01 9.15783996e-02 2.18433064e-01] [9.75698013e-02 9.08421600e-01 2.18433064e-01] [5.97569801e-01 5.91578400e-01 7.81566936e-01] [4.02430199e-01 4.08421600e-01 7.81566936e-01] [4.02430199e-01 5.91578400e-01 2.18433064e-01] [5.97569801e-01 4.08421600e-01 2.18433064e-01] [3.67136823e-01 2.32152310e-01 1.82401505e-01] [6.32863177e-01 7.67847690e-01 1.82401505e-01] [6.32863177e-01 2.32152310e-01 8.17598495e-01] [3.67136823e-01 7.67847690e-01 8.17598495e-01] [8.67136823e-01 7.32152310e-01 1.82401505e-01] [1.32863177e-01 2.67847690e-01 1.82401505e-01] [1.32863177e-01 7.32152310e-01 8.17598495e-01] [8.67136823e-01 2.67847690e-01 8.17598495e-01] [6.32863177e-01 7.67847690e-01 8.17598495e-01] [3.67136823e-01 2.32152310e-01 8.17598495e-01] [3.67136823e-01 7.67847690e-01 1.82401505e-01] [6.32863177e-01 2.32152310e-01 1.82401505e-01] [1.32863177e-01 2.67847690e-01 8.17598495e-01] [8.67136823e-01 7.32152310e-01 8.17598495e-01] [8.67136823e-01 2.67847690e-01 1.82401505e-01] [1.32863177e-01 7.32152310e-01 1.82401505e-01] [7.34145240e-01 0.00000000e+00 0.00000000e+00] [2.65854760e-01 5.19054224e-37 0.00000000e+00] [2.34145240e-01 5.00000000e-01 1.72538848e-37] [7.65854760e-01 5.00000000e-01 4.82346213e-37] [8.59594734e-01 0.00000000e+00 2.77355340e-01] [1.40405266e-01 9.73456259e-38 2.77355340e-01] [1.40405266e-01 0.00000000e+00 7.22644660e-01] [8.59594734e-01 0.00000000e+00 7.22644660e-01] [3.59594734e-01 5.00000000e-01 2.77355340e-01] [6.40405266e-01 5.00000000e-01 2.77355340e-01] [6.40405266e-01 5.00000000e-01 7.22644660e-01] [3.59594734e-01 5.00000000e-01 7.22644660e-01] [3.25419329e-01 2.00321322e-01 0.00000000e+00] [6.74580671e-01 7.99678678e-01 0.00000000e+00] [6.74580671e-01 2.00321322e-01 0.00000000e+00] [3.25419329e-01 7.99678678e-01 2.00364285e-37] [8.25419329e-01 7.00321322e-01 0.00000000e+00] [1.74580671e-01 2.99678678e-01 0.00000000e+00] [1.74580671e-01 7.00321322e-01 4.04840732e-37] [8.25419329e-01 2.99678678e-01 0.00000000e+00] [4.20516003e-01 3.03261901e-01 2.78337109e-01] [5.79483997e-01 6.96738099e-01 2.78337109e-01] [5.79483997e-01 3.03261901e-01 7.21662891e-01] [4.20516003e-01 6.96738099e-01 7.21662891e-01] [9.20516003e-01 8.03261901e-01 2.78337109e-01] [7.94839971e-02 1.96738099e-01 2.78337109e-01] [7.94839971e-02 8.03261901e-01 7.21662891e-01] [9.20516003e-01 1.96738099e-01 7.21662891e-01] [5.79483997e-01 6.96738099e-01 7.21662891e-01] [4.20516003e-01 3.03261901e-01 7.21662891e-01] [4.20516003e-01 6.96738099e-01 2.78337109e-01] [5.79483997e-01 3.03261901e-01 2.78337109e-01] [7.94839971e-02 1.96738099e-01 7.21662891e-01] [9.20516003e-01 8.03261901e-01 7.21662891e-01] [9.20516003e-01 1.96738099e-01 2.78337109e-01] [7.94839971e-02 8.03261901e-01 2.78337109e-01]] cellpar = Cell([[19.043173156920076, -7.440989138694227e-37, 0.0], [2.4621452868297673e-36, 14.387403339017972, 0.0], [0.0, 0.0, 7.2142597515802205]]) forces = [[ 4.85572540e-67 2.83741501e-30 1.11153271e-32] [ 1.69002167e-29 8.86692189e-30 -1.66729907e-32] [-3.00448296e-29 8.51224502e-30 -1.11153271e-32] [-9.38900926e-31 1.38323982e-29 1.11153271e-32] [ 7.42161594e-09 -2.89994546e-46 0.00000000e+00] [-7.42161594e-09 2.89994546e-46 0.00000000e+00] [ 7.42161594e-09 -4.43346095e-32 0.00000000e+00] [-7.42161594e-09 8.86692189e-32 0.00000000e+00] [-3.30098837e-46 -1.92891343e-09 -6.39341407e-09] [ 3.30098837e-46 1.92891343e-09 -6.39341407e-09] [-3.30098837e-46 -1.92891343e-09 6.39341407e-09] [ 3.30098837e-46 1.92891343e-09 6.39341407e-09] [-3.30098837e-46 -1.92891343e-09 -6.39341407e-09] [ 3.30098837e-46 1.92891343e-09 -6.39341407e-09] [-3.30098837e-46 -1.92891343e-09 6.39341407e-09] [ 3.30098837e-46 1.92891343e-09 6.39341407e-09] [ 4.55632096e-09 -1.78035113e-46 2.47988083e-09] [-4.55632096e-09 1.78035113e-46 2.47988083e-09] [-4.55632096e-09 8.86692189e-32 -2.47988083e-09] [ 4.55632096e-09 -8.86692189e-32 -2.47988083e-09] [ 4.55632096e-09 -1.78035113e-46 2.47988083e-09] [-4.55632096e-09 1.78035113e-46 2.47988083e-09] [-4.55632096e-09 1.77338438e-31 -2.47988083e-09] [ 4.55632096e-09 -1.77338438e-31 -2.47988083e-09] [-1.45778180e-09 -1.60132178e-09 0.00000000e+00] [ 1.45778180e-09 1.60132178e-09 0.00000000e+00] [ 1.45778180e-09 -1.60132178e-09 0.00000000e+00] [-1.45778180e-09 1.60132178e-09 0.00000000e+00] [-1.45778180e-09 -1.60132178e-09 0.00000000e+00] [ 1.45778180e-09 1.60132178e-09 0.00000000e+00] [ 1.45778180e-09 -1.60132178e-09 0.00000000e+00] [-1.45778180e-09 1.60132178e-09 0.00000000e+00] [-3.63135169e-09 3.11343102e-09 0.00000000e+00] [ 3.63135169e-09 -3.11343102e-09 0.00000000e+00] [ 3.63135169e-09 3.11343102e-09 0.00000000e+00] [-3.63135169e-09 -3.11343102e-09 0.00000000e+00] [-3.63135169e-09 3.11343102e-09 0.00000000e+00] [ 3.63135169e-09 -3.11343102e-09 0.00000000e+00] [ 3.63135169e-09 3.11343102e-09 0.00000000e+00] [-3.63135169e-09 -3.11343102e-09 0.00000000e+00] [ 7.45455096e-10 -5.47128284e-09 3.27697530e-09] [-7.45455096e-10 5.47128284e-09 3.27697530e-09] [-7.45455096e-10 -5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 -5.47128284e-09 3.27697530e-09] [-7.45455096e-10 5.47128284e-09 3.27697530e-09] [-7.45455096e-10 -5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 5.47128284e-09 -3.27697530e-09] [-7.45455096e-10 5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 -5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 5.47128284e-09 3.27697530e-09] [-7.45455096e-10 -5.47128284e-09 3.27697530e-09] [-7.45455096e-10 5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 -5.47128284e-09 -3.27697530e-09] [ 7.45455096e-10 5.47128284e-09 3.27697530e-09] [-7.45455096e-10 -5.47128284e-09 3.27697530e-09] [-2.57534389e-10 -7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 -7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 -7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 -7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 7.07964460e-10 -2.96095679e-09] [ 2.57534389e-10 7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 -7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 -7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 -7.07964460e-10 -2.96095679e-09] [-2.57534389e-10 7.07964460e-10 2.96095679e-09] [ 2.57534389e-10 -7.07964460e-10 2.96095679e-09] [-8.36590838e-10 3.26892125e-47 0.00000000e+00] [ 8.36590838e-10 -3.26892125e-47 0.00000000e+00] [-8.36590838e-10 3.26892125e-47 0.00000000e+00] [ 8.36590838e-10 -3.26892125e-47 0.00000000e+00] [-5.09384406e-09 1.99038459e-46 3.52732746e-10] [ 5.09384406e-09 -1.99038459e-46 3.52732746e-10] [ 5.09384406e-09 -1.99038459e-46 -3.52732746e-10] [-5.09384406e-09 1.99038459e-46 -3.52732746e-10] [-5.09384406e-09 1.99038459e-46 3.52732746e-10] [ 5.09384406e-09 -1.99038459e-46 3.52732746e-10] [ 5.09384406e-09 -1.99038459e-46 -3.52732746e-10] [-5.09384406e-09 1.99038459e-46 -3.52732746e-10] [ 2.07182993e-09 1.95751849e-09 -8.89226168e-32] [-2.07182993e-09 -1.95751849e-09 4.44613084e-32] [-2.07182993e-09 1.95751849e-09 0.00000000e+00] [ 2.07182993e-09 -1.95751849e-09 0.00000000e+00] [ 2.07182993e-09 1.95751849e-09 -8.89226168e-32] [-2.07182993e-09 -1.95751849e-09 0.00000000e+00] [-2.07182993e-09 1.95751849e-09 0.00000000e+00] [ 2.07182993e-09 -1.95751849e-09 -2.22306542e-32] [-8.33803861e-10 3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 -3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 -3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 -3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 -3.22256737e-09 -3.41837645e-09] [ 8.33803861e-10 -3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 -3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 -3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 3.22256737e-09 -3.41837645e-09] [-8.33803861e-10 -3.22256737e-09 3.41837645e-09] [ 8.33803861e-10 3.22256737e-09 3.41837645e-09]] stress = [-8.07502190e-11 -1.31155728e-11 7.27512757e-12 0.00000000e+00 0.00000000e+00 7.19811378e-34] energy per atom = -8.98020721879968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0