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 23:13:12 -967.252819 1.3573 BFGS: 1 23:13:12 -967.946617 0.8477 BFGS: 2 23:13:12 -968.272045 0.4505 BFGS: 3 23:13:12 -968.331388 0.4081 BFGS: 4 23:13:12 -968.381201 0.3678 BFGS: 5 23:13:12 -968.418021 0.3405 BFGS: 6 23:13:12 -968.470575 0.3241 BFGS: 7 23:13:12 -968.513327 0.3432 BFGS: 8 23:13:12 -968.558608 0.3695 BFGS: 9 23:13:12 -968.606460 0.3962 BFGS: 10 23:13:12 -968.654787 0.4158 BFGS: 11 23:13:12 -968.703633 0.4305 BFGS: 12 23:13:12 -968.751599 0.4412 BFGS: 13 23:13:12 -968.797632 0.4491 BFGS: 14 23:13:12 -968.841055 0.4547 BFGS: 15 23:13:12 -968.881546 0.4590 BFGS: 16 23:13:12 -968.918926 0.4622 BFGS: 17 23:13:12 -968.953271 0.4640 BFGS: 18 23:13:12 -968.984803 0.4641 BFGS: 19 23:13:12 -969.013810 0.4630 BFGS: 20 23:13:12 -969.040524 0.4612 BFGS: 21 23:13:12 -969.065202 0.4583 BFGS: 22 23:13:12 -969.088185 0.4543 BFGS: 23 23:13:12 -969.109784 0.4491 BFGS: 24 23:13:12 -969.130306 0.4426 BFGS: 25 23:13:12 -969.150015 0.4349 BFGS: 26 23:13:12 -969.169102 0.4261 BFGS: 27 23:13:12 -969.187717 0.4158 BFGS: 28 23:13:12 -969.206064 0.4042 BFGS: 29 23:13:12 -969.224177 0.3915 BFGS: 30 23:13:13 -969.242077 0.3777 BFGS: 31 23:13:13 -969.259763 0.3628 BFGS: 32 23:13:13 -969.277186 0.3471 BFGS: 33 23:13:13 -969.294272 0.3305 BFGS: 34 23:13:13 -969.310936 0.3131 BFGS: 35 23:13:13 -969.327091 0.2946 BFGS: 36 23:13:13 -969.342613 0.2750 BFGS: 37 23:13:13 -969.357421 0.2546 BFGS: 38 23:13:13 -969.371387 0.2333 BFGS: 39 23:13:13 -969.384379 0.2111 BFGS: 40 23:13:13 -969.396291 0.1881 BFGS: 41 23:13:13 -969.407043 0.1643 BFGS: 42 23:13:13 -969.416619 0.1396 BFGS: 43 23:13:13 -969.425145 0.1357 BFGS: 44 23:13:13 -969.433129 0.1433 BFGS: 45 23:13:13 -969.439289 0.1412 BFGS: 46 23:13:13 -969.447401 0.1283 BFGS: 47 23:13:13 -969.452810 0.1188 BFGS: 48 23:13:13 -969.456929 0.1105 BFGS: 49 23:13:13 -969.461201 0.1041 BFGS: 50 23:13:13 -969.466217 0.1007 BFGS: 51 23:13:13 -969.470185 0.1007 BFGS: 52 23:13:13 -969.474018 0.1018 BFGS: 53 23:13:13 -969.477955 0.1031 BFGS: 54 23:13:13 -969.482172 0.1042 BFGS: 55 23:13:13 -969.486836 0.1047 BFGS: 56 23:13:13 -969.492091 0.1044 BFGS: 57 23:13:13 -969.498036 0.1032 BFGS: 58 23:13:13 -969.504717 0.1010 BFGS: 59 23:13:13 -969.512162 0.0974 BFGS: 60 23:13:13 -969.520271 0.0922 BFGS: 61 23:13:13 -969.528849 0.0844 BFGS: 62 23:13:13 -969.535709 0.0754 BFGS: 63 23:13:13 -969.540971 0.0644 BFGS: 64 23:13:13 -969.543649 0.0666 BFGS: 65 23:13:14 -969.546024 0.0770 BFGS: 66 23:13:14 -969.547672 0.0791 BFGS: 67 23:13:14 -969.549744 0.0756 BFGS: 68 23:13:14 -969.553195 0.0660 BFGS: 69 23:13:14 -969.556299 0.0611 BFGS: 70 23:13:14 -969.559613 0.0668 BFGS: 71 23:13:14 -969.563237 0.0705 BFGS: 72 23:13:14 -969.567188 0.0730 BFGS: 73 23:13:14 -969.571452 0.0770 BFGS: 74 23:13:14 -969.576010 0.0819 BFGS: 75 23:13:14 -969.580836 0.0857 BFGS: 76 23:13:14 -969.585907 0.0886 BFGS: 77 23:13:14 -969.591194 0.0906 BFGS: 78 23:13:14 -969.596666 0.0917 BFGS: 79 23:13:14 -969.602288 0.0919 BFGS: 80 23:13:14 -969.608028 0.0913 BFGS: 81 23:13:14 -969.613855 0.0899 BFGS: 82 23:13:14 -969.619733 0.0877 BFGS: 83 23:13:14 -969.625634 0.0848 BFGS: 84 23:13:14 -969.631518 0.0812 BFGS: 85 23:13:14 -969.637310 0.0769 BFGS: 86 23:13:14 -969.642963 0.0719 BFGS: 87 23:13:14 -969.648397 0.0800 BFGS: 88 23:13:14 -969.653570 0.0894 BFGS: 89 23:13:14 -969.658486 0.0988 BFGS: 90 23:13:14 -969.663127 0.1081 BFGS: 91 23:13:14 -969.667476 0.1172 BFGS: 92 23:13:14 -969.671522 0.1260 BFGS: 93 23:13:14 -969.675267 0.1343 BFGS: 94 23:13:14 -969.678728 0.1422 BFGS: 95 23:13:14 -969.681947 0.1494 BFGS: 96 23:13:14 -969.684981 0.1560 BFGS: 97 23:13:14 -969.687904 0.1617 BFGS: 98 23:13:14 -969.690805 0.1665 BFGS: 99 23:13:14 -969.693791 0.1701 BFGS: 100 23:13:14 -969.696922 0.1727 BFGS: 101 23:13:14 -969.700296 0.1741 BFGS: 102 23:13:15 -969.704003 0.1742 BFGS: 103 23:13:15 -969.708117 0.1730 BFGS: 104 23:13:15 -969.712689 0.1705 BFGS: 105 23:13:15 -969.717749 0.1667 BFGS: 106 23:13:15 -969.723333 0.1615 BFGS: 107 23:13:15 -969.729594 0.1545 BFGS: 108 23:13:15 -969.736485 0.1460 BFGS: 109 23:13:15 -969.743830 0.1370 BFGS: 110 23:13:15 -969.751403 0.1378 BFGS: 111 23:13:15 -969.759053 0.1362 BFGS: 112 23:13:15 -969.766704 0.1320 BFGS: 113 23:13:15 -969.774279 0.1247 BFGS: 114 23:13:15 -969.781639 0.1141 BFGS: 115 23:13:15 -969.788658 0.1002 BFGS: 116 23:13:15 -969.795134 0.0985 BFGS: 117 23:13:15 -969.800855 0.0958 BFGS: 118 23:13:15 -969.805458 0.0897 BFGS: 119 23:13:15 -969.808046 0.0797 BFGS: 120 23:13:15 -969.809082 0.0727 BFGS: 121 23:13:15 -969.810180 0.0624 BFGS: 122 23:13:15 -969.810482 0.0595 BFGS: 123 23:13:15 -969.810853 0.0579 BFGS: 124 23:13:15 -969.811580 0.0592 BFGS: 125 23:13:15 -969.813694 0.0666 BFGS: 126 23:13:15 -969.816824 0.0712 BFGS: 127 23:13:15 -969.820319 0.0724 BFGS: 128 23:13:15 -969.824160 0.0716 BFGS: 129 23:13:15 -969.828260 0.0694 BFGS: 130 23:13:15 -969.832524 0.0661 BFGS: 131 23:13:15 -969.836854 0.0620 BFGS: 132 23:13:15 -969.841150 0.0572 BFGS: 133 23:13:15 -969.845254 0.0518 BFGS: 134 23:13:15 -969.848910 0.0462 BFGS: 135 23:13:15 -969.852126 0.0417 BFGS: 136 23:13:15 -969.854906 0.0373 BFGS: 137 23:13:16 -969.857253 0.0324 BFGS: 138 23:13:16 -969.859164 0.0270 BFGS: 139 23:13:16 -969.860637 0.0211 BFGS: 140 23:13:16 -969.861665 0.0146 BFGS: 141 23:13:16 -969.862239 0.0076 BFGS: 142 23:13:16 -969.862369 0.0022 BFGS: 143 23:13:16 -969.862374 0.0015 BFGS: 144 23:13:16 -969.862379 0.0004 BFGS: 145 23:13:16 -969.862380 0.0002 BFGS: 146 23:13:16 -969.862380 0.0001 BFGS: 147 23:13:16 -969.862380 0.0001 BFGS: 148 23:13:16 -969.862380 0.0000 BFGS: 149 23:13:16 -969.862380 0.0000 BFGS: 150 23:13:16 -969.862380 0.0000 BFGS: 151 23:13:16 -969.862380 0.0000 BFGS: 152 23:13:16 -969.862380 0.0000 BFGS: 153 23:13:16 -969.862380 0.0000 BFGS: 154 23:13:16 -969.862380 0.0000 BFGS: 155 23:13:16 -969.862380 0.0000 BFGS: 156 23:13:16 -969.862380 0.0000 BFGS: 157 23:13:16 -969.862380 0.0000 BFGS: 158 23:13:16 -969.862380 0.0000 BFGS: 159 23:13:16 -969.862380 0.0000 Minimization converged after 159 steps. Maximum force component: 7.42161585225859e-09 eV/Angstrom Maximum stress component: 8.07487444559268e-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 3.49514318e-35] [7.50000000e-01 2.50000000e-01 1.75406888e-35] [2.50000000e-01 7.50000000e-01 1.93954172e-35] [8.49639408e-01 1.67625078e-35 5.00000000e-01] [1.50360592e-01 3.43088087e-36 5.00000000e-01] [3.49639408e-01 5.00000000e-01 5.00000000e-01] [6.50360592e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.79316805e-01 2.23336699e-01] [2.66411561e-36 2.20683195e-01 2.23336699e-01] [0.00000000e+00 7.79316805e-01 7.76663301e-01] [0.00000000e+00 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 2.77756985e-37 1.81376276e-01] [2.16534197e-01 0.00000000e+00 1.81376276e-01] [2.16534197e-01 0.00000000e+00 8.18623724e-01] [7.83465803e-01 1.96803625e-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 0.00000000e+00] [3.15374682e-01 9.00132625e-02 2.80286813e-36] [3.15374682e-01 9.09986738e-01 1.75271973e-36] [6.84625318e-01 9.00132625e-02 2.27379218e-36] [1.84625318e-01 4.09986738e-01 0.00000000e+00] [8.15374682e-01 5.90013262e-01 0.00000000e+00] [8.15374682e-01 4.09986738e-01 1.63617014e-36] [1.84625318e-01 5.90013262e-01 1.54696328e-36] [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 2.04425826e-37 3.03020403e-36] [2.65854760e-01 0.00000000e+00 0.00000000e+00] [2.34145240e-01 5.00000000e-01 2.74598174e-36] [7.65854760e-01 5.00000000e-01 0.00000000e+00] [8.59594734e-01 8.51315610e-38 2.77355340e-01] [1.40405266e-01 4.84879884e-37 2.77355340e-01] [1.40405266e-01 3.23352872e-37 7.22644660e-01] [8.59594734e-01 3.46322956e-37 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 1.33046034e-36] [3.25419329e-01 7.99678678e-01 7.72511853e-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 1.52348971e-36] [8.25419329e-01 2.99678678e-01 2.43484814e-36] [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([[19.043173156920083, 2.525248419040063e-36, 0.0], [9.859343900201124e-37, 14.38740333901796, 0.0], [0.0, 0.0, 7.214259751580218]]) forces = [[-3.88882548e-67 -5.67483001e-30 0.00000000e+00] [ 5.63340556e-30 5.67483001e-30 0.00000000e+00] [-1.31446130e-29 2.61574196e-30 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.42161585e-09 9.84154455e-46 0.00000000e+00] [-7.42161585e-09 -9.84154455e-46 0.00000000e+00] [ 7.42161585e-09 9.84154455e-46 0.00000000e+00] [-7.42161585e-09 -9.84154455e-46 0.00000000e+00] [-1.32178583e-46 -1.92883686e-09 -6.39333876e-09] [ 1.32178583e-46 1.92883686e-09 -6.39333876e-09] [-1.32178583e-46 -1.92883686e-09 6.39333876e-09] [ 1.32178583e-46 1.92883686e-09 6.39333876e-09] [-1.32178583e-46 -1.92883686e-09 -6.39333876e-09] [ 1.32178583e-46 1.92883686e-09 -6.39333876e-09] [-1.32178583e-46 -1.92883686e-09 6.39333876e-09] [ 1.32178583e-46 1.92883686e-09 6.39333876e-09] [ 4.55645150e-09 6.04215057e-46 2.48002041e-09] [-4.55645150e-09 -6.04215057e-46 2.48002041e-09] [-4.55645150e-09 -6.04215057e-46 -2.48002041e-09] [ 4.55645150e-09 4.43346095e-32 -2.48002041e-09] [ 4.55645150e-09 2.21673047e-32 2.48002041e-09] [-4.55645150e-09 -6.04215057e-46 2.48002041e-09] [-4.55645150e-09 1.10836524e-32 -2.48002041e-09] [ 4.55645150e-09 4.43346095e-32 -2.48002041e-09] [-1.45778791e-09 -1.60143117e-09 0.00000000e+00] [ 1.45778791e-09 1.60143117e-09 0.00000000e+00] [ 1.45778791e-09 -1.60143117e-09 0.00000000e+00] [-1.45778791e-09 1.60143117e-09 0.00000000e+00] [-1.45778791e-09 -1.60143117e-09 0.00000000e+00] [ 1.45778791e-09 1.60143117e-09 0.00000000e+00] [ 1.45778791e-09 -1.60143117e-09 0.00000000e+00] [-1.45778791e-09 1.60143117e-09 0.00000000e+00] [-3.63137782e-09 3.11342678e-09 0.00000000e+00] [ 3.63137782e-09 -3.11342678e-09 0.00000000e+00] [ 3.63137782e-09 3.11342678e-09 0.00000000e+00] [-3.63137782e-09 -3.11342678e-09 0.00000000e+00] [-3.63137782e-09 3.11342678e-09 0.00000000e+00] [ 3.63137782e-09 -3.11342678e-09 0.00000000e+00] [ 3.63137782e-09 3.11342678e-09 0.00000000e+00] [-3.63137782e-09 -3.11342678e-09 0.00000000e+00] [ 7.45353383e-10 -5.47105393e-09 3.27699839e-09] [-7.45353383e-10 5.47105393e-09 3.27699839e-09] [-7.45353383e-10 -5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 -5.47105393e-09 3.27699839e-09] [-7.45353383e-10 5.47105393e-09 3.27699839e-09] [-7.45353383e-10 -5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 5.47105393e-09 -3.27699839e-09] [-7.45353383e-10 5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 -5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 5.47105393e-09 3.27699839e-09] [-7.45353383e-10 -5.47105393e-09 3.27699839e-09] [-7.45353383e-10 5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 -5.47105393e-09 -3.27699839e-09] [ 7.45353383e-10 5.47105393e-09 3.27699839e-09] [-7.45353383e-10 -5.47105393e-09 3.27699839e-09] [-2.57534541e-10 -7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 -7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 -7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 -7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 7.07958185e-10 -2.96099806e-09] [ 2.57534541e-10 7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 -7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 -7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 -7.07958185e-10 -2.96099806e-09] [-2.57534541e-10 7.07958185e-10 2.96099806e-09] [ 2.57534541e-10 -7.07958185e-10 2.96099806e-09] [-8.36758676e-10 -1.10959634e-46 0.00000000e+00] [ 8.36758676e-10 1.10959634e-46 0.00000000e+00] [-8.36758676e-10 -1.10959634e-46 0.00000000e+00] [ 8.36758676e-10 1.10959634e-46 0.00000000e+00] [-5.09378197e-09 -6.75468566e-46 3.52647989e-10] [ 5.09378197e-09 6.75468566e-46 3.52647989e-10] [ 5.09378197e-09 6.75468566e-46 -3.52647989e-10] [-5.09378197e-09 -6.75468566e-46 -3.52647989e-10] [-5.09378197e-09 -6.75468566e-46 3.52647989e-10] [ 5.09378197e-09 6.75468566e-46 3.52647989e-10] [ 5.09378197e-09 6.75468566e-46 -3.52647989e-10] [-5.09378197e-09 -6.75468566e-46 -3.52647989e-10] [ 2.07171101e-09 1.95746633e-09 0.00000000e+00] [-2.07171101e-09 -1.95746633e-09 0.00000000e+00] [-2.07171101e-09 1.95746633e-09 0.00000000e+00] [ 2.07171101e-09 -1.95746633e-09 0.00000000e+00] [ 2.07171101e-09 1.95746633e-09 0.00000000e+00] [-2.07171101e-09 -1.95746633e-09 0.00000000e+00] [-2.07171101e-09 1.95746633e-09 0.00000000e+00] [ 2.07171101e-09 -1.95746633e-09 0.00000000e+00] [-8.33626090e-10 3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 -3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 -3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 -3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 -3.22239902e-09 -3.41835702e-09] [ 8.33626090e-10 -3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 -3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 -3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 3.22239902e-09 -3.41835702e-09] [-8.33626090e-10 -3.22239902e-09 3.41835702e-09] [ 8.33626090e-10 3.22239902e-09 3.41835702e-09]] stress = [-8.07487445e-11 -1.31164142e-11 7.27470701e-12 0.00000000e+00 0.00000000e+00 5.75849102e-33] energy per atom = -8.980207218799713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0