element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 18:13:05 -631.370736 1.3690 BFGS: 1 18:13:05 -631.025064 5.5098 BFGS: 2 18:13:06 -632.261427 0.6224 BFGS: 3 18:13:06 -632.607839 0.5477 BFGS: 4 18:13:06 -633.042784 0.4579 BFGS: 5 18:13:06 -633.069313 0.4496 BFGS: 6 18:13:06 -633.131347 0.4189 BFGS: 7 18:13:06 -633.195537 0.3988 BFGS: 8 18:13:06 -633.266191 0.3872 BFGS: 9 18:13:06 -633.333964 0.3794 BFGS: 10 18:13:06 -633.397456 0.3738 BFGS: 11 18:13:06 -633.456399 0.3701 BFGS: 12 18:13:06 -633.511701 0.3677 BFGS: 13 18:13:06 -633.564489 0.3663 BFGS: 14 18:13:06 -633.615550 0.3655 BFGS: 15 18:13:06 -633.667231 0.3652 BFGS: 16 18:13:06 -633.711592 0.3637 BFGS: 17 18:13:07 -633.755113 0.3617 BFGS: 18 18:13:07 -633.797911 0.3608 BFGS: 19 18:13:07 -633.839724 0.3754 BFGS: 20 18:13:07 -633.882413 0.3752 BFGS: 21 18:13:07 -633.922069 0.3726 BFGS: 22 18:13:07 -633.959627 0.3718 BFGS: 23 18:13:07 -633.995283 0.3710 BFGS: 24 18:13:07 -634.029073 0.3705 BFGS: 25 18:13:07 -634.061060 0.3700 BFGS: 26 18:13:07 -634.091362 0.3694 BFGS: 27 18:13:07 -634.120157 0.3686 BFGS: 28 18:13:07 -634.147658 0.3676 BFGS: 29 18:13:07 -634.174086 0.3662 BFGS: 30 18:13:07 -634.199647 0.3645 BFGS: 31 18:13:07 -634.224514 0.3623 BFGS: 32 18:13:08 -634.248819 0.3596 BFGS: 33 18:13:08 -634.272648 0.3564 BFGS: 34 18:13:08 -634.296048 0.3524 BFGS: 35 18:13:08 -634.320940 0.3478 BFGS: 36 18:13:08 -634.344172 0.3402 BFGS: 37 18:13:08 -634.368412 0.3348 BFGS: 38 18:13:08 -634.392583 0.3258 BFGS: 39 18:13:08 -634.419074 0.3051 BFGS: 40 18:13:08 -634.454690 0.2846 BFGS: 41 18:13:09 -634.520186 0.2536 BFGS: 42 18:13:09 -634.516486 1.3019 BFGS: 43 18:13:09 -634.507261 0.8691 BFGS: 44 18:13:09 -634.601044 0.4429 BFGS: 45 18:13:09 -634.643398 0.2193 BFGS: 46 18:13:09 -634.671080 0.4014 BFGS: 47 18:13:09 -634.696802 0.5671 BFGS: 48 18:13:09 -634.722083 0.6372 BFGS: 49 18:13:09 -634.746335 0.6492 BFGS: 50 18:13:10 -634.768873 0.6308 BFGS: 51 18:13:10 -634.789302 0.5991 BFGS: 52 18:13:10 -634.807489 0.5638 BFGS: 53 18:13:10 -634.823451 0.5305 BFGS: 54 18:13:10 -634.837303 0.5031 BFGS: 55 18:13:10 -634.849221 0.4844 BFGS: 56 18:13:10 -634.859440 0.4762 BFGS: 57 18:13:10 -634.868246 0.4788 BFGS: 58 18:13:10 -634.875972 0.4914 BFGS: 59 18:13:10 -634.883166 0.5119 BFGS: 60 18:13:10 -634.890993 0.5209 BFGS: 61 18:13:10 -634.898687 0.5295 BFGS: 62 18:13:10 -634.906550 0.5360 BFGS: 63 18:13:10 -634.914865 0.5390 BFGS: 64 18:13:10 -634.923803 0.5382 BFGS: 65 18:13:11 -634.933429 0.5342 BFGS: 66 18:13:11 -634.943734 0.5283 BFGS: 67 18:13:11 -634.954673 0.5220 BFGS: 68 18:13:11 -634.966180 0.5163 BFGS: 69 18:13:11 -634.978180 0.5119 BFGS: 70 18:13:11 -634.990588 0.5088 BFGS: 71 18:13:11 -635.003295 0.5064 BFGS: 72 18:13:11 -635.016190 0.5039 BFGS: 73 18:13:11 -635.029156 0.5004 BFGS: 74 18:13:11 -635.042079 0.4952 BFGS: 75 18:13:11 -635.055266 0.4875 BFGS: 76 18:13:11 -635.068010 0.5050 BFGS: 77 18:13:11 -635.080402 0.5076 BFGS: 78 18:13:11 -635.092507 0.4992 BFGS: 79 18:13:11 -635.104400 0.4827 BFGS: 80 18:13:12 -635.116184 0.4600 BFGS: 81 18:13:12 -635.127985 0.4330 BFGS: 82 18:13:12 -635.139936 0.4034 BFGS: 83 18:13:12 -635.152153 0.3726 BFGS: 84 18:13:12 -635.164719 0.3421 BFGS: 85 18:13:12 -635.177665 0.3135 BFGS: 86 18:13:12 -635.191000 0.2881 BFGS: 87 18:13:12 -635.204685 0.2673 BFGS: 88 18:13:12 -635.218657 0.2521 BFGS: 89 18:13:12 -635.232836 0.2431 BFGS: 90 18:13:12 -635.247132 0.2406 BFGS: 91 18:13:12 -635.261450 0.2438 BFGS: 92 18:13:12 -635.275695 0.2518 BFGS: 93 18:13:13 -635.289777 0.2633 BFGS: 94 18:13:13 -635.303609 0.2772 BFGS: 95 18:13:13 -635.317108 0.2925 BFGS: 96 18:13:13 -635.330204 0.3084 BFGS: 97 18:13:13 -635.342834 0.3243 BFGS: 98 18:13:13 -635.354939 0.3398 BFGS: 99 18:13:13 -635.366477 0.3546 BFGS: 100 18:13:13 -635.377424 0.3684 BFGS: 101 18:13:13 -635.387757 0.3810 BFGS: 102 18:13:13 -635.397475 0.3923 BFGS: 103 18:13:13 -635.406588 0.4023 BFGS: 104 18:13:13 -635.415123 0.4108 BFGS: 105 18:13:14 -635.423118 0.4179 BFGS: 106 18:13:14 -635.430627 0.4235 BFGS: 107 18:13:14 -635.437715 0.4277 BFGS: 108 18:13:14 -635.444457 0.4306 BFGS: 109 18:13:14 -635.450930 0.4320 BFGS: 110 18:13:14 -635.458169 0.4325 BFGS: 111 18:13:14 -635.478757 0.4163 BFGS: 112 18:13:14 -635.484415 0.3953 BFGS: 113 18:13:14 -635.489890 0.3905 BFGS: 114 18:13:14 -635.495065 0.3894 BFGS: 115 18:13:14 -635.500020 0.3892 BFGS: 116 18:13:14 -635.504805 0.3889 BFGS: 117 18:13:14 -635.509456 0.3879 BFGS: 118 18:13:15 -635.513992 0.3862 BFGS: 119 18:13:15 -635.518434 0.3836 BFGS: 120 18:13:15 -635.522796 0.3801 BFGS: 121 18:13:15 -635.527097 0.3757 BFGS: 122 18:13:15 -635.531356 0.3702 BFGS: 123 18:13:15 -635.535937 0.3638 BFGS: 124 18:13:15 -635.549478 0.5035 BFGS: 125 18:13:15 -635.558800 0.5054 BFGS: 126 18:13:15 -635.566591 0.4701 BFGS: 127 18:13:15 -635.573227 0.4257 BFGS: 128 18:13:15 -635.579113 0.3803 BFGS: 129 18:13:15 -635.584583 0.3366 BFGS: 130 18:13:15 -635.589892 0.2960 BFGS: 131 18:13:16 -635.595231 0.2591 BFGS: 132 18:13:16 -635.600738 0.2266 BFGS: 133 18:13:16 -635.606521 0.1993 BFGS: 134 18:13:16 -635.612678 0.1779 BFGS: 135 18:13:16 -635.619341 0.1635 BFGS: 136 18:13:16 -635.626832 0.1589 BFGS: 137 18:13:16 -635.631616 0.1710 BFGS: 138 18:13:16 -635.632799 0.1919 BFGS: 139 18:13:16 -635.632302 0.2180 BFGS: 140 18:13:16 -635.631674 0.2269 BFGS: 141 18:13:16 -635.631484 0.2262 BFGS: 142 18:13:16 -635.632725 0.2112 BFGS: 143 18:13:16 -635.631255 0.1230 BFGS: 144 18:13:16 -635.634337 0.1337 BFGS: 145 18:13:16 -635.637593 0.1303 BFGS: 146 18:13:17 -635.643912 0.1128 BFGS: 147 18:13:17 -635.649126 0.0879 BFGS: 148 18:13:17 -635.651335 0.0691 BFGS: 149 18:13:17 -635.651043 0.0670 BFGS: 150 18:13:17 -635.650412 0.0713 BFGS: 151 18:13:17 -635.649624 0.0814 BFGS: 152 18:13:17 -635.648756 0.1000 BFGS: 153 18:13:17 -635.648020 0.1260 BFGS: 154 18:13:17 -635.647804 0.1465 BFGS: 155 18:13:17 -635.648517 0.1349 BFGS: 156 18:13:17 -635.649808 0.0852 BFGS: 157 18:13:17 -635.650640 0.0366 BFGS: 158 18:13:17 -635.650692 0.0294 BFGS: 159 18:13:17 -635.649831 0.0408 BFGS: 160 18:13:17 -635.647787 0.0475 BFGS: 161 18:13:18 -635.645376 0.0327 BFGS: 162 18:13:18 -635.644165 0.0305 BFGS: 163 18:13:18 -635.644285 0.0305 BFGS: 164 18:13:18 -635.644973 0.0299 BFGS: 165 18:13:18 -635.645730 0.0293 BFGS: 166 18:13:18 -635.646154 0.0287 BFGS: 167 18:13:18 -635.646490 0.0279 BFGS: 168 18:13:18 -635.646453 0.0276 BFGS: 169 18:13:18 -635.646284 0.0323 BFGS: 170 18:13:18 -635.646802 0.0351 BFGS: 171 18:13:18 -635.648879 0.0281 BFGS: 172 18:13:18 -635.650867 0.0136 BFGS: 173 18:13:18 -635.651894 0.0033 BFGS: 174 18:13:18 -635.652044 0.0008 BFGS: 175 18:13:18 -635.652049 0.0002 BFGS: 176 18:13:18 -635.652050 0.0000 BFGS: 177 18:13:19 -635.652052 0.0000 BFGS: 178 18:13:19 -635.652052 0.0000 BFGS: 179 18:13:19 -635.652052 0.0000 BFGS: 180 18:13:19 -635.652052 0.0000 BFGS: 181 18:13:19 -635.652052 0.0000 Minimization converged after 181 steps. Maximum force component: 6.926314167380718e-09 eV/Angstrom Maximum stress component: 2.8714826963925608e-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', '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 = [[6.47155367e-01 6.47155367e-01 2.50000000e-01] [3.52844633e-01 3.52844633e-01 2.50000000e-01] [3.52844633e-01 6.47155367e-01 2.50000000e-01] [6.47155367e-01 3.52844633e-01 2.50000000e-01] [1.47155367e-01 1.47155367e-01 7.50000000e-01] [8.52844633e-01 8.52844633e-01 7.50000000e-01] [8.52844633e-01 1.47155367e-01 7.50000000e-01] [1.47155367e-01 8.52844633e-01 7.50000000e-01] [3.52844633e-01 3.52844633e-01 7.50000000e-01] [6.47155367e-01 6.47155367e-01 7.50000000e-01] [6.47155367e-01 3.52844633e-01 7.50000000e-01] [3.52844633e-01 6.47155367e-01 7.50000000e-01] [8.52844633e-01 8.52844633e-01 2.50000000e-01] [1.47155367e-01 1.47155367e-01 2.50000000e-01] [1.47155367e-01 8.52844633e-01 2.50000000e-01] [8.52844633e-01 1.47155367e-01 2.50000000e-01] [7.38144904e-01 1.00000000e+00 2.50000000e-01] [2.61855096e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.38144904e-01 2.50000000e-01] [1.00000000e+00 2.61855096e-01 2.50000000e-01] [2.38144904e-01 5.00000000e-01 7.50000000e-01] [7.61855096e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.38144904e-01 7.50000000e-01] [5.00000000e-01 7.61855096e-01 7.50000000e-01] [2.61855096e-01 1.00000000e+00 7.50000000e-01] [7.38144904e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.61855096e-01 7.50000000e-01] [1.00000000e+00 7.38144904e-01 7.50000000e-01] [7.61855096e-01 5.00000000e-01 2.50000000e-01] [2.38144904e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.61855096e-01 2.50000000e-01] [5.00000000e-01 2.38144904e-01 2.50000000e-01] [8.93209221e-01 2.43161649e-01 9.79453711e-17] [1.06790779e-01 7.56838351e-01 9.79453711e-17] [7.56838351e-01 8.93209221e-01 9.79453711e-17] [2.43161649e-01 1.06790779e-01 9.79453711e-17] [1.06790779e-01 2.43161649e-01 5.00000000e-01] [8.93209221e-01 7.56838351e-01 5.00000000e-01] [2.43161649e-01 8.93209221e-01 5.00000000e-01] [7.56838351e-01 1.06790779e-01 5.00000000e-01] [3.93209221e-01 7.43161649e-01 5.00000000e-01] [6.06790779e-01 2.56838351e-01 5.00000000e-01] [2.56838351e-01 3.93209221e-01 5.00000000e-01] [7.43161649e-01 6.06790779e-01 5.00000000e-01] [6.06790779e-01 7.43161649e-01 9.79453711e-17] [3.93209221e-01 2.56838351e-01 9.79453711e-17] [7.43161649e-01 3.93209221e-01 9.79453711e-17] [2.56838351e-01 6.06790779e-01 9.79453711e-17] [3.27145083e-01 8.27145083e-01 7.48823654e-01] [6.72854917e-01 1.72854917e-01 7.48823654e-01] [1.72854917e-01 3.27145083e-01 7.48823654e-01] [8.27145083e-01 6.72854917e-01 7.48823654e-01] [6.72854917e-01 8.27145083e-01 7.51176346e-01] [3.27145083e-01 1.72854917e-01 7.51176346e-01] [8.27145083e-01 3.27145083e-01 7.51176346e-01] [1.72854917e-01 6.72854917e-01 7.51176346e-01] [8.27145083e-01 3.27145083e-01 2.48823654e-01] [1.72854917e-01 6.72854917e-01 2.48823654e-01] [6.72854917e-01 8.27145083e-01 2.48823654e-01] [3.27145083e-01 1.72854917e-01 2.48823654e-01] [1.72854917e-01 3.27145083e-01 2.51176346e-01] [8.27145083e-01 6.72854917e-01 2.51176346e-01] [3.27145083e-01 8.27145083e-01 2.51176346e-01] [6.72854917e-01 1.72854917e-01 2.51176346e-01] [6.04542003e-01 2.54878521e-01 3.12908302e-01] [3.95457997e-01 7.45121479e-01 3.12908302e-01] [7.45121479e-01 6.04542003e-01 3.12908302e-01] [2.54878521e-01 3.95457997e-01 3.12908302e-01] [3.95457997e-01 2.54878521e-01 1.87091698e-01] [6.04542003e-01 7.45121479e-01 1.87091698e-01] [2.54878521e-01 6.04542003e-01 1.87091698e-01] [7.45121479e-01 3.95457997e-01 1.87091698e-01] [1.04542003e-01 7.54878521e-01 8.12908302e-01] [8.95457997e-01 2.45121479e-01 8.12908302e-01] [2.45121479e-01 1.04542003e-01 8.12908302e-01] [7.54878521e-01 8.95457997e-01 8.12908302e-01] [8.95457997e-01 7.54878521e-01 6.87091698e-01] [1.04542003e-01 2.45121479e-01 6.87091698e-01] [7.54878521e-01 1.04542003e-01 6.87091698e-01] [2.45121479e-01 8.95457997e-01 6.87091698e-01] [3.95457997e-01 7.45121479e-01 6.87091698e-01] [6.04542003e-01 2.54878521e-01 6.87091698e-01] [2.54878521e-01 3.95457997e-01 6.87091698e-01] [7.45121479e-01 6.04542003e-01 6.87091698e-01] [6.04542003e-01 7.45121479e-01 8.12908302e-01] [3.95457997e-01 2.54878521e-01 8.12908302e-01] [7.45121479e-01 3.95457997e-01 8.12908302e-01] [2.54878521e-01 6.04542003e-01 8.12908302e-01] [8.95457997e-01 2.45121479e-01 1.87091698e-01] [1.04542003e-01 7.54878521e-01 1.87091698e-01] [7.54878521e-01 8.95457997e-01 1.87091698e-01] [2.45121479e-01 1.04542003e-01 1.87091698e-01] [1.04542003e-01 2.45121479e-01 3.12908302e-01] [8.95457997e-01 7.54878521e-01 3.12908302e-01] [2.45121479e-01 8.95457997e-01 3.12908302e-01] [7.54878521e-01 1.04542003e-01 3.12908302e-01]] cellpar = Cell([[14.110611977074509, 2.6981684896175937e-35, -2.914137767969313e-31], [3.1264438996242843e-37, 14.11061197707451, -1.0298390708252088e-17], [6.456429482521581e-32, -6.717113749601129e-18, 8.443187758350517]]) forces = [[-1.26948001e-09 -1.26948001e-09 9.24843320e-28] [ 1.26948001e-09 1.26948001e-09 -9.29838695e-28] [ 1.26948001e-09 -1.26948001e-09 9.31503820e-28] [-1.26948001e-09 1.26948001e-09 -9.25259601e-28] [-1.26948001e-09 -1.26948001e-09 9.24010757e-28] [ 1.26948001e-09 1.26948001e-09 -9.31503820e-28] [ 1.26948001e-09 -1.26948001e-09 9.30671258e-28] [-1.26948001e-09 1.26948001e-09 -9.24843320e-28] [ 1.26948001e-09 1.26948001e-09 -9.29838695e-28] [-1.26948001e-09 -1.26948001e-09 9.28173570e-28] [-1.26948001e-09 1.26948001e-09 -9.29838695e-28] [ 1.26948001e-09 -1.26948001e-09 9.25259601e-28] [ 1.26948001e-09 1.26948001e-09 -9.29838695e-28] [-1.26948001e-09 -1.26948001e-09 9.27757289e-28] [-1.26948001e-09 1.26948001e-09 -9.29838695e-28] [ 1.26948001e-09 -1.26948001e-09 9.25675882e-28] [ 2.50972539e-10 2.22626203e-29 -1.66512518e-30] [-2.50972539e-10 -8.90504811e-29 5.18317510e-42] [ 5.56071959e-48 2.50972539e-10 -1.83168049e-28] [-8.90504811e-29 -2.50972539e-10 1.83168049e-28] [ 2.50972539e-10 -2.22626203e-29 1.66512518e-30] [-2.50972539e-10 -4.45252405e-29 5.18314260e-42] [ 5.56071959e-48 2.50972539e-10 -1.83168049e-28] [-8.90504811e-29 -2.50972539e-10 1.83168049e-28] [-2.50972539e-10 -2.22626203e-29 1.66512518e-30] [ 2.50972539e-10 4.79898532e-46 -5.18311011e-42] [-5.56071959e-48 -2.50972539e-10 1.83168049e-28] [ 8.90504811e-29 2.50972539e-10 -1.83168049e-28] [-2.50972539e-10 2.22626203e-29 5.18309386e-42] [ 2.50972539e-10 4.45252405e-29 1.66512518e-30] [-5.56071959e-48 -2.50972539e-10 1.83168049e-28] [ 8.90504811e-29 2.50972539e-10 -1.83168049e-28] [-4.91120195e-10 -1.09227889e-09 7.97181210e-28] [ 4.91120195e-10 1.09227889e-09 -7.97181210e-28] [ 1.09227889e-09 -4.91120195e-10 3.58435740e-28] [-1.09227889e-09 4.91120195e-10 -3.58435740e-28] [ 4.91120195e-10 -1.09227889e-09 7.97181210e-28] [-4.91120195e-10 1.09227889e-09 -7.97181210e-28] [-1.09227889e-09 -4.91120195e-10 3.58435740e-28] [ 1.09227889e-09 4.91120195e-10 -3.58435740e-28] [-4.91120195e-10 -1.09227889e-09 7.97181210e-28] [ 4.91120195e-10 1.09227889e-09 -7.97181210e-28] [ 1.09227889e-09 -4.91120195e-10 3.58435740e-28] [-1.09227889e-09 4.91120195e-10 -3.58435740e-28] [ 4.91120195e-10 -1.09227889e-09 7.97181210e-28] [-4.91120195e-10 1.09227889e-09 -7.97181210e-28] [-1.09227889e-09 -4.91120195e-10 3.58435740e-28] [ 1.09227889e-09 4.91120195e-10 -3.58435740e-28] [ 3.15637046e-10 3.15637046e-10 -1.05402548e-09] [-3.15637046e-10 -3.15637046e-10 -1.05402548e-09] [-3.15637046e-10 3.15637046e-10 -1.05402548e-09] [ 3.15637046e-10 -3.15637046e-10 -1.05402548e-09] [-3.15637046e-10 3.15637046e-10 1.05402548e-09] [ 3.15637046e-10 -3.15637046e-10 1.05402548e-09] [ 3.15637046e-10 3.15637046e-10 1.05402548e-09] [-3.15637046e-10 -3.15637046e-10 1.05402548e-09] [ 3.15637046e-10 3.15637046e-10 -1.05402548e-09] [-3.15637046e-10 -3.15637046e-10 -1.05402548e-09] [-3.15637046e-10 3.15637046e-10 -1.05402548e-09] [ 3.15637046e-10 -3.15637046e-10 -1.05402548e-09] [-3.15637046e-10 3.15637046e-10 1.05402548e-09] [ 3.15637046e-10 -3.15637046e-10 1.05402548e-09] [ 3.15637046e-10 3.15637046e-10 1.05402548e-09] [-3.15637046e-10 -3.15637046e-10 1.05402548e-09] [ 6.92631417e-09 -4.92571939e-09 5.38457638e-10] [-6.92631417e-09 4.92571939e-09 5.38457638e-10] [ 4.92571939e-09 6.92631417e-09 5.38457638e-10] [-4.92571939e-09 -6.92631417e-09 5.38457638e-10] [-6.92631417e-09 -4.92571939e-09 -5.38457638e-10] [ 6.92631417e-09 4.92571939e-09 -5.38457638e-10] [-4.92571939e-09 6.92631417e-09 -5.38457638e-10] [ 4.92571939e-09 -6.92631417e-09 -5.38457638e-10] [ 6.92631417e-09 -4.92571939e-09 5.38457638e-10] [-6.92631417e-09 4.92571939e-09 5.38457638e-10] [ 4.92571939e-09 6.92631417e-09 5.38457638e-10] [-4.92571939e-09 -6.92631417e-09 5.38457638e-10] [-6.92631417e-09 -4.92571939e-09 -5.38457638e-10] [ 6.92631417e-09 4.92571939e-09 -5.38457638e-10] [-4.92571939e-09 6.92631417e-09 -5.38457638e-10] [ 4.92571939e-09 -6.92631417e-09 -5.38457638e-10] [-6.92631417e-09 4.92571939e-09 -5.38457638e-10] [ 6.92631417e-09 -4.92571939e-09 -5.38457638e-10] [-4.92571939e-09 -6.92631417e-09 -5.38457638e-10] [ 4.92571939e-09 6.92631417e-09 -5.38457638e-10] [ 6.92631417e-09 4.92571939e-09 5.38457638e-10] [-6.92631417e-09 -4.92571939e-09 5.38457638e-10] [ 4.92571939e-09 -6.92631417e-09 5.38457638e-10] [-4.92571939e-09 6.92631417e-09 5.38457638e-10] [-6.92631417e-09 4.92571939e-09 -5.38457638e-10] [ 6.92631417e-09 -4.92571939e-09 -5.38457638e-10] [-4.92571939e-09 -6.92631417e-09 -5.38457638e-10] [ 4.92571939e-09 6.92631417e-09 -5.38457638e-10] [ 6.92631417e-09 4.92571939e-09 5.38457638e-10] [-6.92631417e-09 -4.92571939e-09 5.38457638e-10] [ 4.92571939e-09 -6.92631417e-09 5.38457638e-10] [-4.92571939e-09 6.92631417e-09 5.38457638e-10]] stress = [ 1.22234553e-11 1.22234553e-11 -2.87148270e-11 -2.65175182e-28 -2.64854971e-32 5.78435549e-49] energy per atom = -6.525362436404137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0