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 17:15:39 -631.370736 1.369025 BFGS: 1 17:15:39 -631.025064 5.509814 BFGS: 2 17:15:40 -632.261427 0.622377 BFGS: 3 17:15:41 -632.607839 0.547749 BFGS: 4 17:15:42 -633.042784 0.457871 BFGS: 5 17:15:42 -633.069313 0.449560 BFGS: 6 17:15:43 -633.131347 0.418919 BFGS: 7 17:15:44 -633.195537 0.398791 BFGS: 8 17:15:45 -633.266191 0.387222 BFGS: 9 17:15:46 -633.333964 0.379438 BFGS: 10 17:15:47 -633.397456 0.373822 BFGS: 11 17:15:48 -633.456399 0.370090 BFGS: 12 17:15:49 -633.511701 0.367717 BFGS: 13 17:15:51 -633.564489 0.366285 BFGS: 14 17:15:51 -633.615550 0.365521 BFGS: 15 17:15:53 -633.667231 0.365206 BFGS: 16 17:15:53 -633.711592 0.363708 BFGS: 17 17:15:54 -633.755113 0.361658 BFGS: 18 17:15:55 -633.797911 0.360817 BFGS: 19 17:15:57 -633.839724 0.375398 BFGS: 20 17:15:58 -633.882413 0.375201 BFGS: 21 17:15:59 -633.922069 0.372576 BFGS: 22 17:16:00 -633.959627 0.371814 BFGS: 23 17:16:01 -633.995283 0.370982 BFGS: 24 17:16:02 -634.029073 0.370524 BFGS: 25 17:16:04 -634.061060 0.370005 BFGS: 26 17:16:05 -634.091362 0.369421 BFGS: 27 17:16:06 -634.120157 0.368627 BFGS: 28 17:16:06 -634.147658 0.367578 BFGS: 29 17:16:07 -634.174086 0.366202 BFGS: 30 17:16:07 -634.199647 0.364454 BFGS: 31 17:16:08 -634.224514 0.362278 BFGS: 32 17:16:09 -634.248819 0.359608 BFGS: 33 17:16:10 -634.272648 0.356360 BFGS: 34 17:16:11 -634.296048 0.352415 BFGS: 35 17:16:12 -634.320940 0.347826 BFGS: 36 17:16:13 -634.344172 0.340233 BFGS: 37 17:16:14 -634.368412 0.334806 BFGS: 38 17:16:15 -634.392583 0.325812 BFGS: 39 17:16:15 -634.419074 0.305106 BFGS: 40 17:16:16 -634.454690 0.284611 BFGS: 41 17:16:16 -634.520186 0.253641 BFGS: 42 17:16:17 -634.516486 1.301924 BFGS: 43 17:16:17 -634.507261 0.869055 BFGS: 44 17:16:18 -634.601044 0.442859 BFGS: 45 17:16:18 -634.643398 0.219344 BFGS: 46 17:16:18 -634.671080 0.401394 BFGS: 47 17:16:19 -634.696802 0.567108 BFGS: 48 17:16:19 -634.722083 0.637168 BFGS: 49 17:16:20 -634.746335 0.649164 BFGS: 50 17:16:20 -634.768873 0.630796 BFGS: 51 17:16:20 -634.789302 0.599145 BFGS: 52 17:16:20 -634.807489 0.563815 BFGS: 53 17:16:20 -634.823451 0.530518 BFGS: 54 17:16:20 -634.837303 0.503126 BFGS: 55 17:16:21 -634.849221 0.484430 BFGS: 56 17:16:22 -634.859440 0.476170 BFGS: 57 17:16:22 -634.868246 0.478799 BFGS: 58 17:16:23 -634.875972 0.491401 BFGS: 59 17:16:24 -634.883166 0.511887 BFGS: 60 17:16:24 -634.890993 0.520882 BFGS: 61 17:16:24 -634.898687 0.529523 BFGS: 62 17:16:25 -634.906550 0.535985 BFGS: 63 17:16:25 -634.914865 0.538994 BFGS: 64 17:16:26 -634.923803 0.538207 BFGS: 65 17:16:26 -634.933429 0.534237 BFGS: 66 17:16:27 -634.943734 0.528350 BFGS: 67 17:16:27 -634.954673 0.521982 BFGS: 68 17:16:28 -634.966180 0.516297 BFGS: 69 17:16:28 -634.978180 0.511942 BFGS: 70 17:16:29 -634.990588 0.508807 BFGS: 71 17:16:29 -635.003295 0.506382 BFGS: 72 17:16:30 -635.016190 0.503882 BFGS: 73 17:16:30 -635.029156 0.500417 BFGS: 74 17:16:31 -635.042079 0.495174 BFGS: 75 17:16:32 -635.055266 0.487474 BFGS: 76 17:16:32 -635.068010 0.505019 BFGS: 77 17:16:33 -635.080402 0.507560 BFGS: 78 17:16:34 -635.092507 0.499223 BFGS: 79 17:16:35 -635.104400 0.482671 BFGS: 80 17:16:35 -635.116184 0.459999 BFGS: 81 17:16:36 -635.127985 0.433022 BFGS: 82 17:16:36 -635.139936 0.403384 BFGS: 83 17:16:37 -635.152153 0.372628 BFGS: 84 17:16:38 -635.164719 0.342141 BFGS: 85 17:16:39 -635.177666 0.313515 BFGS: 86 17:16:40 -635.191000 0.288125 BFGS: 87 17:16:40 -635.204685 0.267276 BFGS: 88 17:16:41 -635.218657 0.252057 BFGS: 89 17:16:41 -635.232836 0.243134 BFGS: 90 17:16:42 -635.247132 0.240566 BFGS: 91 17:16:42 -635.261450 0.243783 BFGS: 92 17:16:43 -635.275696 0.251755 BFGS: 93 17:16:43 -635.289778 0.263269 BFGS: 94 17:16:44 -635.303609 0.277163 BFGS: 95 17:16:45 -635.317109 0.292454 BFGS: 96 17:16:45 -635.330204 0.308365 BFGS: 97 17:16:46 -635.342835 0.324292 BFGS: 98 17:16:47 -635.354939 0.339816 BFGS: 99 17:16:47 -635.366477 0.354594 BFGS: 100 17:16:47 -635.377424 0.368378 BFGS: 101 17:16:48 -635.387757 0.381004 BFGS: 102 17:16:48 -635.397475 0.392339 BFGS: 103 17:16:48 -635.406589 0.402292 BFGS: 104 17:16:49 -635.415123 0.410811 BFGS: 105 17:16:49 -635.423118 0.417872 BFGS: 106 17:16:50 -635.430627 0.423483 BFGS: 107 17:16:51 -635.437715 0.427679 BFGS: 108 17:16:51 -635.444457 0.430559 BFGS: 109 17:16:52 -635.450930 0.432041 BFGS: 110 17:16:53 -635.458170 0.432454 BFGS: 111 17:16:53 -635.478757 0.416297 BFGS: 112 17:16:54 -635.484415 0.395326 BFGS: 113 17:16:55 -635.489890 0.390466 BFGS: 114 17:16:56 -635.495065 0.389446 BFGS: 115 17:16:57 -635.500020 0.389242 BFGS: 116 17:16:58 -635.504806 0.388860 BFGS: 117 17:16:59 -635.509456 0.387909 BFGS: 118 17:17:00 -635.513993 0.386201 BFGS: 119 17:17:00 -635.518434 0.383627 BFGS: 120 17:17:01 -635.522796 0.380124 BFGS: 121 17:17:02 -635.527097 0.375657 BFGS: 122 17:17:03 -635.531356 0.370215 BFGS: 123 17:17:04 -635.535938 0.363802 BFGS: 124 17:17:05 -635.549478 0.503460 BFGS: 125 17:17:06 -635.558800 0.505359 BFGS: 126 17:17:07 -635.566591 0.470144 BFGS: 127 17:17:07 -635.573227 0.425715 BFGS: 128 17:17:09 -635.579114 0.380301 BFGS: 129 17:17:09 -635.584584 0.336632 BFGS: 130 17:17:10 -635.589893 0.295949 BFGS: 131 17:17:11 -635.595231 0.259056 BFGS: 132 17:17:11 -635.600739 0.226626 BFGS: 133 17:17:12 -635.606522 0.199330 BFGS: 134 17:17:14 -635.612679 0.177938 BFGS: 135 17:17:15 -635.619342 0.163538 BFGS: 136 17:17:16 -635.626833 0.158901 BFGS: 137 17:17:17 -635.631617 0.170984 BFGS: 138 17:17:17 -635.632800 0.191905 BFGS: 139 17:17:17 -635.632303 0.218002 BFGS: 140 17:17:18 -635.631675 0.226881 BFGS: 141 17:17:19 -635.631485 0.226192 BFGS: 142 17:17:20 -635.632726 0.211146 BFGS: 143 17:17:21 -635.631255 0.123012 BFGS: 144 17:17:23 -635.634337 0.133647 BFGS: 145 17:17:24 -635.637592 0.130250 BFGS: 146 17:17:25 -635.643912 0.112852 BFGS: 147 17:17:27 -635.649125 0.087929 BFGS: 148 17:17:28 -635.651334 0.069114 BFGS: 149 17:17:30 -635.651042 0.066958 BFGS: 150 17:17:31 -635.650412 0.071322 BFGS: 151 17:17:32 -635.649624 0.081376 BFGS: 152 17:17:33 -635.648755 0.100017 BFGS: 153 17:17:35 -635.648020 0.126002 BFGS: 154 17:17:36 -635.647804 0.146492 BFGS: 155 17:17:37 -635.648516 0.134897 BFGS: 156 17:17:39 -635.649807 0.085224 BFGS: 157 17:17:40 -635.650639 0.036581 BFGS: 158 17:17:41 -635.650691 0.029437 BFGS: 159 17:17:41 -635.649830 0.040771 BFGS: 160 17:17:42 -635.647786 0.047517 BFGS: 161 17:17:43 -635.645375 0.032714 BFGS: 162 17:17:44 -635.644164 0.030519 BFGS: 163 17:17:45 -635.644284 0.030529 BFGS: 164 17:17:45 -635.644972 0.029936 BFGS: 165 17:17:46 -635.645729 0.029275 BFGS: 166 17:17:47 -635.646153 0.028720 BFGS: 167 17:17:48 -635.646490 0.027924 BFGS: 168 17:17:48 -635.646452 0.027609 BFGS: 169 17:17:49 -635.646283 0.032295 BFGS: 170 17:17:50 -635.646802 0.035106 BFGS: 171 17:17:51 -635.648879 0.028114 BFGS: 172 17:17:52 -635.650868 0.013538 BFGS: 173 17:17:53 -635.651894 0.003260 BFGS: 174 17:17:53 -635.652044 0.000780 BFGS: 175 17:17:54 -635.652049 0.000204 BFGS: 176 17:17:54 -635.652050 0.000039 BFGS: 177 17:17:55 -635.652052 0.000005 BFGS: 178 17:17:55 -635.652052 0.000001 BFGS: 179 17:17:56 -635.652052 0.000000 BFGS: 180 17:17:57 -635.652052 0.000000 BFGS: 181 17:17:58 -635.652052 0.000000 Minimization converged after 181 steps. Maximum force component: 6.851153062051449e-09 eV/Angstrom Maximum stress component: 3.601330136412267e-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([[14.110611977038747, -5.292840710488861e-35, 1.5660801372777752e-31], [-7.773061040635324e-35, 14.110611977038744, 3.378733746348414e-17], [-7.575473493483738e-32, 2.3271293924086747e-17, 8.443187758343054]]) forces = [[-1.34692069e-09 -1.34692069e-09 -3.22931450e-27] [ 1.34692069e-09 1.34692069e-09 3.22481346e-27] [ 1.34692069e-09 -1.34692069e-09 -3.22348656e-27] [-1.34692069e-09 1.34692069e-09 3.22681681e-27] [-1.34692069e-09 -1.34692069e-09 -3.22015631e-27] [ 1.34692069e-09 1.34692069e-09 3.22681681e-27] [ 1.34692069e-09 -1.34692069e-09 -3.22182144e-27] [-1.34692069e-09 1.34692069e-09 3.22348656e-27] [ 1.34692069e-09 1.34692069e-09 3.22473540e-27] [-1.34692069e-09 -1.34692069e-09 -3.22182144e-27] [-1.34692069e-09 1.34692069e-09 3.22515169e-27] [ 1.34692069e-09 -1.34692069e-09 -3.22348656e-27] [ 1.34692069e-09 1.34692069e-09 3.22515169e-27] [-1.34692069e-09 -1.34692069e-09 -3.23097962e-27] [-1.34692069e-09 1.34692069e-09 3.22515169e-27] [ 1.34692069e-09 -1.34692069e-09 -3.22515169e-27] [ 2.19532233e-10 -8.23457652e-46 2.43650006e-42] [-2.19532233e-10 -1.11313101e-28 -3.33025037e-30] [-1.20932916e-45 2.19532233e-10 5.25661797e-28] [ 1.20932916e-45 -2.19532233e-10 -5.25661797e-28] [ 2.19532233e-10 2.22626203e-29 2.43655337e-42] [-2.19532233e-10 -4.45252405e-29 -3.33025037e-30] [-1.20932916e-45 2.19532233e-10 5.27326922e-28] [ 4.45252405e-29 -2.19532233e-10 -5.22331547e-28] [-2.19532233e-10 2.22626203e-29 3.33025037e-30] [ 2.19532233e-10 -8.23457652e-46 2.43650006e-42] [ 8.90504811e-29 -2.19532233e-10 -5.23996672e-28] [-1.20932916e-45 2.19532233e-10 5.22331547e-28] [-2.19532233e-10 -4.45252405e-29 -2.43660668e-42] [ 2.19532233e-10 2.22626203e-29 -2.08140648e-30] [ 4.45252405e-29 -2.19532233e-10 -5.25661797e-28] [-1.20932916e-45 2.19532233e-10 5.25661797e-28] [-5.20608496e-10 -1.10921811e-09 -2.64932117e-27] [ 5.20608496e-10 1.10921811e-09 2.65265142e-27] [ 1.10921811e-09 -5.20608496e-10 -1.24657775e-27] [-1.10921811e-09 5.20608496e-10 1.24657775e-27] [ 5.20608496e-10 -1.10921811e-09 -2.65265142e-27] [-5.20608496e-10 1.10921811e-09 2.66222589e-27] [-1.10921811e-09 -5.20608496e-10 -1.24657775e-27] [ 1.10921811e-09 5.20608496e-10 1.24657775e-27] [-5.20608496e-10 -1.10921811e-09 -2.66139333e-27] [ 5.20608496e-10 1.10921811e-09 2.65348398e-27] [ 1.10921811e-09 -5.20608496e-10 -1.24657775e-27] [-1.10921811e-09 5.20608496e-10 1.24699403e-27] [ 5.20608496e-10 -1.10921811e-09 -2.65265142e-27] [-5.20608496e-10 1.10921811e-09 2.66264217e-27] [-1.10921811e-09 -5.20608496e-10 -1.24657775e-27] [ 1.10921811e-09 5.20608496e-10 1.24657775e-27] [ 3.28913275e-10 3.28913275e-10 -9.39289923e-10] [-3.28913275e-10 -3.28913275e-10 -9.39289923e-10] [-3.28913275e-10 3.28913275e-10 -9.39289923e-10] [ 3.28913275e-10 -3.28913275e-10 -9.39289923e-10] [-3.28913275e-10 3.28913275e-10 9.39289923e-10] [ 3.28913275e-10 -3.28913275e-10 9.39289923e-10] [ 3.28913275e-10 3.28913275e-10 9.39289923e-10] [-3.28913275e-10 -3.28913275e-10 9.39289923e-10] [ 3.28913275e-10 3.28913275e-10 -9.39289923e-10] [-3.28913275e-10 -3.28913275e-10 -9.39289923e-10] [-3.28913275e-10 3.28913275e-10 -9.39289923e-10] [ 3.28913275e-10 -3.28913275e-10 -9.39289923e-10] [-3.28913275e-10 3.28913275e-10 9.39289923e-10] [ 3.28913275e-10 -3.28913275e-10 9.39289923e-10] [ 3.28913275e-10 3.28913275e-10 9.39289923e-10] [-3.28913275e-10 -3.28913275e-10 9.39289923e-10] [ 6.85115306e-09 -4.91150246e-09 4.75316102e-10] [-6.85115306e-09 4.91150246e-09 4.75316102e-10] [ 4.91150246e-09 6.85115306e-09 4.75316102e-10] [-4.91150246e-09 -6.85115306e-09 4.75316102e-10] [-6.85115306e-09 -4.91150246e-09 -4.75316102e-10] [ 6.85115306e-09 4.91150246e-09 -4.75316102e-10] [-4.91150246e-09 6.85115306e-09 -4.75316102e-10] [ 4.91150246e-09 -6.85115306e-09 -4.75316102e-10] [ 6.85115306e-09 -4.91150246e-09 4.75316102e-10] [-6.85115306e-09 4.91150246e-09 4.75316102e-10] [ 4.91150246e-09 6.85115306e-09 4.75316102e-10] [-4.91150246e-09 -6.85115306e-09 4.75316102e-10] [-6.85115306e-09 -4.91150246e-09 -4.75316102e-10] [ 6.85115306e-09 4.91150246e-09 -4.75316102e-10] [-4.91150246e-09 6.85115306e-09 -4.75316102e-10] [ 4.91150246e-09 -6.85115306e-09 -4.75316102e-10] [-6.85115306e-09 4.91150246e-09 -4.75316102e-10] [ 6.85115306e-09 -4.91150246e-09 -4.75316102e-10] [-4.91150246e-09 -6.85115306e-09 -4.75316102e-10] [ 4.91150246e-09 6.85115306e-09 -4.75316102e-10] [ 6.85115306e-09 4.91150246e-09 4.75316102e-10] [-6.85115306e-09 -4.91150246e-09 4.75316102e-10] [ 4.91150246e-09 -6.85115306e-09 4.75316102e-10] [-4.91150246e-09 6.85115306e-09 4.75316102e-10] [-6.85115306e-09 4.91150246e-09 -4.75316102e-10] [ 6.85115306e-09 -4.91150246e-09 -4.75316102e-10] [-4.91150246e-09 -6.85115306e-09 -4.75316102e-10] [ 4.91150246e-09 6.85115306e-09 -4.75316102e-10] [ 6.85115306e-09 4.91150246e-09 4.75316102e-10] [-6.85115306e-09 -4.91150246e-09 4.75316102e-10] [ 4.91150246e-09 -6.85115306e-09 4.75316102e-10] [-4.91150246e-09 6.85115306e-09 4.75316102e-10]] stress = [ 7.09541094e-12 7.09541094e-12 -3.60133014e-11 3.99823991e-27 9.10438962e-33 -1.01079030e-48] energy per atom = -6.52536243640512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0