element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] 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 = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 11:23:46 -170.508694 13.8159 BFGS: 1 11:23:46 -179.463313 15.2378 BFGS: 2 11:23:46 -188.866407 15.1759 BFGS: 3 11:23:46 -197.233652 11.5330 BFGS: 4 11:23:46 -202.007591 4.0489 BFGS: 5 11:23:46 -204.045027 1.6276 BFGS: 6 11:23:46 -204.892372 1.0876 BFGS: 7 11:23:46 -205.104730 1.2024 BFGS: 8 11:23:46 -205.479140 1.1464 BFGS: 9 11:23:47 -205.773502 0.7765 BFGS: 10 11:23:47 -205.969920 0.6067 BFGS: 11 11:23:47 -206.109390 0.7126 BFGS: 12 11:23:47 -206.246242 0.8127 BFGS: 13 11:23:47 -206.374413 0.8743 BFGS: 14 11:23:47 -206.456847 0.9350 BFGS: 15 11:23:47 -206.532607 1.0673 BFGS: 16 11:23:48 -206.626907 1.3251 BFGS: 17 11:23:48 -206.751133 1.3122 BFGS: 18 11:23:49 -206.874800 1.2319 BFGS: 19 11:23:49 -207.003784 1.1353 BFGS: 20 11:23:50 -207.129394 0.9911 BFGS: 21 11:23:50 -207.214341 0.8633 BFGS: 22 11:23:50 -207.292649 0.7367 BFGS: 23 11:23:50 -207.360291 0.6372 BFGS: 24 11:23:51 -207.422025 0.5508 BFGS: 25 11:23:51 -207.475754 0.4768 BFGS: 26 11:23:52 -207.525758 0.4300 BFGS: 27 11:23:52 -207.572163 0.4046 BFGS: 28 11:23:52 -207.616823 0.3596 BFGS: 29 11:23:53 -207.660733 0.3101 BFGS: 30 11:23:53 -207.705629 0.3540 BFGS: 31 11:23:53 -207.752320 0.3796 BFGS: 32 11:23:54 -207.801691 0.3958 BFGS: 33 11:23:54 -207.853587 0.4366 BFGS: 34 11:23:54 -207.907701 0.4607 BFGS: 35 11:23:55 -207.962811 0.4653 BFGS: 36 11:23:55 -208.017552 0.4487 BFGS: 37 11:23:55 -208.070252 0.4077 BFGS: 38 11:23:56 -208.117630 0.3447 BFGS: 39 11:23:56 -208.157698 0.2690 BFGS: 40 11:23:56 -208.188234 0.2638 BFGS: 41 11:23:57 -208.208592 0.2790 BFGS: 42 11:23:57 -208.220001 0.2809 BFGS: 43 11:23:57 -208.228201 0.2687 BFGS: 44 11:23:57 -208.236107 0.2532 BFGS: 45 11:23:58 -208.241270 0.2413 BFGS: 46 11:23:58 -208.249480 0.2399 BFGS: 47 11:23:58 -208.255854 0.2455 BFGS: 48 11:23:58 -208.262378 0.2597 BFGS: 49 11:23:58 -208.268761 0.3068 BFGS: 50 11:23:59 -208.275517 0.3861 BFGS: 51 11:23:59 -208.281970 0.4682 BFGS: 52 11:23:59 -208.291840 0.5115 BFGS: 53 11:23:59 -208.328146 0.4315 BFGS: 54 11:23:59 -208.358075 0.4279 BFGS: 55 11:23:59 -208.381654 0.4191 BFGS: 56 11:23:59 -208.399207 0.4125 BFGS: 57 11:23:59 -208.412833 0.4069 BFGS: 58 11:24:00 -208.422590 0.4392 BFGS: 59 11:24:00 -208.434565 0.4713 BFGS: 60 11:24:00 -208.446984 0.4761 BFGS: 61 11:24:00 -208.459861 0.4589 BFGS: 62 11:24:00 -208.473041 0.4252 BFGS: 63 11:24:00 -208.486364 0.3800 BFGS: 64 11:24:00 -208.499360 0.3275 BFGS: 65 11:24:00 -208.511917 0.2948 BFGS: 66 11:24:00 -208.523875 0.2789 BFGS: 67 11:24:00 -208.535141 0.2621 BFGS: 68 11:24:00 -208.545697 0.2443 BFGS: 69 11:24:00 -208.555592 0.2251 BFGS: 70 11:24:00 -208.564931 0.2044 BFGS: 71 11:24:00 -208.573864 0.1835 BFGS: 72 11:24:00 -208.582567 0.1832 BFGS: 73 11:24:00 -208.591230 0.2201 BFGS: 74 11:24:01 -208.600034 0.2618 BFGS: 75 11:24:01 -208.609134 0.2961 BFGS: 76 11:24:01 -208.618641 0.3217 BFGS: 77 11:24:01 -208.628610 0.3372 BFGS: 78 11:24:01 -208.639029 0.3411 BFGS: 79 11:24:01 -208.649805 0.3314 BFGS: 80 11:24:01 -208.660753 0.3055 BFGS: 81 11:24:01 -208.671579 0.2593 BFGS: 82 11:24:01 -208.680447 0.2368 BFGS: 83 11:24:01 -208.688186 0.2298 BFGS: 84 11:24:01 -208.696093 0.2084 BFGS: 85 11:24:01 -208.703935 0.1825 BFGS: 86 11:24:02 -208.714324 0.2059 BFGS: 87 11:24:02 -208.723238 0.2065 BFGS: 88 11:24:02 -208.729336 0.1819 BFGS: 89 11:24:02 -208.733838 0.1581 BFGS: 90 11:24:02 -208.737607 0.1362 BFGS: 91 11:24:02 -208.740850 0.1159 BFGS: 92 11:24:02 -208.743627 0.0966 BFGS: 93 11:24:02 -208.745955 0.0780 BFGS: 94 11:24:02 -208.747775 0.0599 BFGS: 95 11:24:02 -208.748969 0.0411 BFGS: 96 11:24:02 -208.749766 0.0224 BFGS: 97 11:24:02 -208.750069 0.0048 BFGS: 98 11:24:02 -208.750063 0.0015 BFGS: 99 11:24:02 -208.750062 0.0011 BFGS: 100 11:24:02 -208.750062 0.0003 BFGS: 101 11:24:03 -208.750063 0.0002 BFGS: 102 11:24:03 -208.750064 0.0000 BFGS: 103 11:24:03 -208.750065 0.0000 BFGS: 104 11:24:03 -208.750065 0.0000 BFGS: 105 11:24:03 -208.750065 0.0000 BFGS: 106 11:24:03 -208.750065 0.0000 BFGS: 107 11:24:03 -208.750065 0.0000 BFGS: 108 11:24:03 -208.750065 0.0000 BFGS: 109 11:24:03 -208.750065 0.0000 Minimization converged after 109 steps. Maximum force component: 6.854378063036721e-09 eV/Angstrom Maximum stress component: 1.0203061976825604e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.25373141e-01 1.40644940e-32 0.00000000e+00] [1.00000000e+00 6.25373141e-01 0.00000000e+00] [3.74626859e-01 3.74626859e-01 1.55533755e-34] [3.74626859e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.74626859e-01 2.12388153e-35] [6.25373141e-01 6.25373141e-01 1.78783222e-34] [8.03808963e-01 1.96191037e-01 0.00000000e+00] [8.03808963e-01 6.07617927e-01 0.00000000e+00] [3.92382073e-01 1.96191037e-01 7.17972070e-35] [1.96191037e-01 8.03808963e-01 4.86984157e-35] [1.96191037e-01 3.92382073e-01 0.00000000e+00] [6.07617927e-01 8.03808963e-01 0.00000000e+00] [4.16174363e-01 5.83825637e-01 0.00000000e+00] [4.16174363e-01 8.32348726e-01 0.00000000e+00] [1.67651274e-01 5.83825637e-01 1.13049443e-34] [5.83825637e-01 4.16174363e-01 1.88381997e-35] [5.83825637e-01 1.67651274e-01 5.13968196e-35] [8.32348726e-01 4.16174363e-01 4.02949503e-35] [7.60841320e-01 2.39158680e-01 5.00000000e-01] [7.60841320e-01 5.21682640e-01 5.00000000e-01] [4.78317360e-01 2.39158680e-01 5.00000000e-01] [2.39158680e-01 7.60841320e-01 5.00000000e-01] [2.39158680e-01 4.78317360e-01 5.00000000e-01] [5.21682640e-01 7.60841320e-01 5.00000000e-01] [6.71737614e-01 1.28655120e-01 8.30292917e-01] [8.71344880e-01 5.43082494e-01 8.30292917e-01] [4.56917506e-01 3.28262386e-01 8.30292917e-01] [3.28262386e-01 8.71344880e-01 8.30292917e-01] [1.28655120e-01 4.56917506e-01 8.30292917e-01] [5.43082494e-01 6.71737614e-01 8.30292917e-01] [1.28655120e-01 6.71737614e-01 1.69707083e-01] [5.43082494e-01 8.71344880e-01 1.69707083e-01] [3.28262386e-01 4.56917506e-01 1.69707083e-01] [8.71344880e-01 3.28262386e-01 1.69707083e-01] [4.56917506e-01 1.28655120e-01 1.69707083e-01] [6.71737614e-01 5.43082494e-01 1.69707083e-01]] cellpar = Cell([[13.155551787108942, -3.9478908957998057e-17, -9.933722499339797e-37], [-6.577775893554471, 11.393042048438128, 3.567082848508875e-36], [-1.3916707512049338e-36, -4.6791503684440886e-36, 4.2256940500422955]]) forces = [[-5.74602502e-11 1.72434271e-28 4.33880836e-48] [ 2.87301251e-11 -4.97620364e-11 -2.77790403e-31] [ 2.87301251e-11 4.97620364e-11 -1.11116161e-30] [ 5.74602502e-11 -2.00894769e-28 -4.33880836e-48] [-2.87301251e-11 4.97620364e-11 1.55801502e-47] [-2.87301251e-11 -4.97620364e-11 -2.22232322e-30] [ 1.48338012e-09 -8.56429909e-10 -3.42815389e-46] [-4.63598954e-26 1.71285982e-09 2.22232322e-30] [-1.48338012e-09 -8.56429909e-10 -1.18796106e-46] [-1.48338012e-09 8.56429909e-10 -2.22232322e-30] [ 4.63598954e-26 -1.71285982e-09 4.44464644e-30] [ 1.48338012e-09 8.56429909e-10 4.58354165e-30] [ 4.83650033e-10 -2.79235476e-10 2.22232322e-30] [-1.65910934e-26 5.58470953e-10 -2.22232322e-30] [-4.83650033e-10 -2.79235476e-10 -3.87329854e-47] [-4.83650033e-10 2.79235476e-10 2.22232322e-30] [-7.76155753e-26 -5.58470953e-10 -1.11116161e-30] [ 4.83650033e-10 2.79235476e-10 5.55580806e-31] [ 1.77948795e-09 -1.02738785e-09 -4.11247157e-46] [-1.41018283e-25 2.05477569e-09 -2.22232322e-30] [-1.77948795e-09 -1.02738785e-09 3.33348483e-30] [-1.77948795e-09 1.02738785e-09 2.22232322e-30] [-2.90132382e-26 -2.05477569e-09 -5.53756980e-46] [ 1.77948795e-09 1.02738785e-09 1.66674242e-30] [-6.17513825e-09 3.01310294e-09 4.80068694e-09] [ 4.78145436e-10 -6.85437806e-09 4.80068694e-09] [ 5.69699281e-09 3.84127513e-09 4.80068694e-09] [ 6.17513825e-09 -3.01310294e-09 4.80068694e-09] [-4.78145436e-10 6.85437806e-09 4.80068694e-09] [-5.69699281e-09 -3.84127513e-09 4.80068694e-09] [ 5.69699281e-09 -3.84127513e-09 -4.80068694e-09] [-6.17513825e-09 -3.01310294e-09 -4.80068694e-09] [ 4.78145436e-10 6.85437806e-09 -4.80068694e-09] [-5.69699281e-09 3.84127513e-09 -4.80068694e-09] [ 6.17513825e-09 3.01310294e-09 -4.80068694e-09] [-4.78145436e-10 -6.85437806e-09 -4.80068694e-09]] stress = [ 9.68861954e-11 9.68861954e-11 1.02030620e-10 -2.73093544e-32 -9.46023786e-33 4.37006548e-26] energy per atom = -5.702599813376757 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 11:24:07 -173.659317 21.7353 BFGS: 1 11:24:08 -185.989522 17.1430 BFGS: 2 11:24:08 -195.051648 13.7877 BFGS: 3 11:24:08 -197.199863 24.0321 BFGS: 4 11:24:09 -202.849008 7.4343 BFGS: 5 11:24:09 -204.962029 2.3118 BFGS: 6 11:24:10 -205.266522 1.8021 BFGS: 7 11:24:10 -205.515653 1.6186 BFGS: 8 11:24:10 -206.012438 1.3588 BFGS: 9 11:24:11 -206.472754 1.4088 BFGS: 10 11:24:11 -206.769098 1.5895 BFGS: 11 11:24:11 -206.904759 1.2320 BFGS: 12 11:24:12 -207.063359 1.1137 BFGS: 13 11:24:12 -207.194135 0.9804 BFGS: 14 11:24:12 -207.298215 0.8814 BFGS: 15 11:24:13 -207.381321 0.7944 BFGS: 16 11:24:13 -207.448477 0.7213 BFGS: 17 11:24:14 -207.504300 0.6611 BFGS: 18 11:24:14 -207.551733 0.6108 BFGS: 19 11:24:14 -207.612799 0.5562 BFGS: 20 11:24:15 -207.650705 0.5346 BFGS: 21 11:24:15 -207.687018 0.5053 BFGS: 22 11:24:16 -207.721578 0.4863 BFGS: 23 11:24:16 -207.783269 0.4575 BFGS: 24 11:24:16 -207.818636 0.4513 BFGS: 25 11:24:17 -207.854109 0.4523 BFGS: 26 11:24:17 -207.889642 0.4501 BFGS: 27 11:24:17 -207.925251 0.4514 BFGS: 28 11:24:17 -207.960761 0.4519 BFGS: 29 11:24:18 -207.996236 0.4527 BFGS: 30 11:24:18 -208.031538 0.4523 BFGS: 31 11:24:18 -208.066508 0.4510 BFGS: 32 11:24:19 -208.100855 0.4480 BFGS: 33 11:24:19 -208.134211 0.4436 BFGS: 34 11:24:19 -208.166136 0.4374 BFGS: 35 11:24:20 -208.196175 0.4295 BFGS: 36 11:24:20 -208.224150 0.4198 BFGS: 37 11:24:20 -208.223041 0.4259 BFGS: 38 11:24:21 -208.246151 0.4106 BFGS: 39 11:24:21 -208.263754 0.3887 BFGS: 40 11:24:21 -208.279221 0.3662 BFGS: 41 11:24:22 -208.318325 0.3238 BFGS: 42 11:24:22 -208.330292 0.2984 BFGS: 43 11:24:22 -208.340412 0.2757 BFGS: 44 11:24:23 -208.349608 0.2778 BFGS: 45 11:24:23 -208.357330 0.3136 BFGS: 46 11:24:23 -208.365415 0.3426 BFGS: 47 11:24:23 -208.375170 0.3661 BFGS: 48 11:24:24 -208.386836 0.3825 BFGS: 49 11:24:24 -208.400085 0.3925 BFGS: 50 11:24:24 -208.414435 0.3970 BFGS: 51 11:24:25 -208.429408 0.3969 BFGS: 52 11:24:25 -208.444586 0.3931 BFGS: 53 11:24:25 -208.459631 0.3862 BFGS: 54 11:24:25 -208.474294 0.3770 BFGS: 55 11:24:26 -208.488403 0.3658 BFGS: 56 11:24:26 -208.501851 0.3632 BFGS: 57 11:24:26 -208.514577 0.3786 BFGS: 58 11:24:27 -208.526558 0.3912 BFGS: 59 11:24:27 -208.537791 0.4014 BFGS: 60 11:24:27 -208.548288 0.4093 BFGS: 61 11:24:28 -208.558072 0.4153 BFGS: 62 11:24:28 -208.567167 0.4197 BFGS: 63 11:24:28 -208.575605 0.4227 BFGS: 64 11:24:29 -208.583419 0.4246 BFGS: 65 11:24:29 -208.590643 0.4257 BFGS: 66 11:24:29 -208.597317 0.4264 BFGS: 67 11:24:29 -208.603485 0.4274 BFGS: 68 11:24:30 -208.609198 0.4291 BFGS: 69 11:24:30 -208.614517 0.4323 BFGS: 70 11:24:30 -208.619510 0.4379 BFGS: 71 11:24:30 -208.624255 0.4465 BFGS: 72 11:24:31 -208.628827 0.4584 BFGS: 73 11:24:31 -208.633296 0.4737 BFGS: 74 11:24:31 -208.637709 0.4917 BFGS: 75 11:24:32 -208.642096 0.5115 BFGS: 76 11:24:32 -208.646464 0.5319 BFGS: 77 11:24:32 -208.650809 0.5517 BFGS: 78 11:24:32 -208.655120 0.5696 BFGS: 79 11:24:33 -208.659381 0.5846 BFGS: 80 11:24:33 -208.663575 0.5960 BFGS: 81 11:24:33 -208.667683 0.6028 BFGS: 82 11:24:34 -208.671694 0.6046 BFGS: 83 11:24:34 -208.675602 0.6010 BFGS: 84 11:24:34 -208.679416 0.5918 BFGS: 85 11:24:34 -208.683162 0.5767 BFGS: 86 11:24:35 -208.686888 0.5555 BFGS: 87 11:24:35 -208.690676 0.5281 BFGS: 88 11:24:35 -208.694644 0.4938 BFGS: 89 11:24:35 -208.698972 0.4516 BFGS: 90 11:24:36 -208.703931 0.3995 BFGS: 91 11:24:36 -208.709982 0.3333 BFGS: 92 11:24:36 -208.718108 0.2442 BFGS: 93 11:24:37 -208.727436 0.2139 BFGS: 94 11:24:37 -208.733892 0.2541 BFGS: 95 11:24:37 -208.737772 0.2888 BFGS: 96 11:24:37 -208.740993 0.3094 BFGS: 97 11:24:38 -208.743782 0.3193 BFGS: 98 11:24:38 -208.746284 0.3192 BFGS: 99 11:24:38 -208.748814 0.3067 BFGS: 100 11:24:39 -208.752114 0.2750 BFGS: 101 11:24:39 -208.757392 0.2110 BFGS: 102 11:24:39 -208.765836 0.1328 BFGS: 103 11:24:39 -208.773498 0.1044 BFGS: 104 11:24:40 -208.779061 0.0803 BFGS: 105 11:24:40 -208.782005 0.0558 BFGS: 106 11:24:40 -208.783219 0.0556 BFGS: 107 11:24:40 -208.784164 0.0500 BFGS: 108 11:24:40 -208.784752 0.0422 BFGS: 109 11:24:40 -208.785110 0.0271 BFGS: 110 11:24:40 -208.785258 0.0132 BFGS: 111 11:24:40 -208.785279 0.0118 BFGS: 112 11:24:40 -208.785284 0.0107 BFGS: 113 11:24:40 -208.785300 0.0062 BFGS: 114 11:24:40 -208.785322 0.0032 BFGS: 115 11:24:41 -208.785341 0.0020 BFGS: 116 11:24:41 -208.785354 0.0012 BFGS: 117 11:24:41 -208.785365 0.0006 BFGS: 118 11:24:41 -208.785371 0.0003 BFGS: 119 11:24:41 -208.785373 0.0002 BFGS: 120 11:24:41 -208.785373 0.0001 BFGS: 121 11:24:41 -208.785373 0.0000 BFGS: 122 11:24:41 -208.785373 0.0000 BFGS: 123 11:24:41 -208.785373 0.0000 BFGS: 124 11:24:41 -208.785373 0.0000 BFGS: 125 11:24:41 -208.785373 0.0000 BFGS: 126 11:24:41 -208.785373 0.0000 BFGS: 127 11:24:41 -208.785373 0.0000 BFGS: 128 11:24:41 -208.785373 0.0000 Minimization converged after 128 steps. Maximum force component: 7.017585540923051e-09 eV/Angstrom Maximum stress component: 3.318809575568583e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.21068723e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.21068723e-01 8.92083887e-35] [3.78931277e-01 3.78931277e-01 0.00000000e+00] [3.78931277e-01 8.81680677e-33 9.76274587e-35] [1.00000000e+00 3.78931277e-01 2.25307443e-34] [6.21068723e-01 6.21068723e-01 1.31914343e-34] [5.92754225e-01 4.07245775e-01 0.00000000e+00] [5.92754225e-01 1.85508449e-01 1.98096265e-34] [8.14491551e-01 4.07245775e-01 9.20277901e-35] [4.07245775e-01 5.92754225e-01 0.00000000e+00] [4.07245775e-01 8.14491551e-01 1.33465868e-35] [1.85508449e-01 5.92754225e-01 1.75776636e-34] [2.09000291e-01 7.90999709e-01 0.00000000e+00] [2.09000291e-01 4.18000581e-01 4.23138960e-35] [5.81999419e-01 7.90999709e-01 1.10988468e-34] [7.90999709e-01 2.09000291e-01 1.48604915e-34] [7.90999709e-01 5.81999419e-01 0.00000000e+00] [4.18000581e-01 2.09000291e-01 0.00000000e+00] [5.58687500e-01 4.41312500e-01 5.00000000e-01] [5.58687500e-01 1.17375000e-01 5.00000000e-01] [8.82625000e-01 4.41312500e-01 5.00000000e-01] [4.41312500e-01 5.58687500e-01 5.00000000e-01] [4.41312500e-01 8.82625000e-01 5.00000000e-01] [1.17375000e-01 5.58687500e-01 5.00000000e-01] [5.36043891e-01 8.74638043e-01 1.66542555e-01] [1.25361957e-01 6.61405847e-01 1.66542555e-01] [3.38594153e-01 4.63956109e-01 1.66542555e-01] [4.63956109e-01 1.25361957e-01 1.66542555e-01] [8.74638043e-01 3.38594153e-01 1.66542555e-01] [6.61405847e-01 5.36043891e-01 1.66542555e-01] [8.74638043e-01 5.36043891e-01 8.33457445e-01] [6.61405847e-01 1.25361957e-01 8.33457445e-01] [4.63956109e-01 3.38594153e-01 8.33457445e-01] [1.25361957e-01 4.63956109e-01 8.33457445e-01] [3.38594153e-01 8.74638043e-01 8.33457445e-01] [5.36043891e-01 6.61405847e-01 8.33457445e-01]] cellpar = Cell([[13.292575820998083, 4.155586392605234e-18, -6.446034292490315e-36], [-6.6462879104990416, 11.511708342715114, -1.1727354637017894e-35], [9.918394600680633e-36, -3.593351829662267e-35, 4.3107084283231485]]) forces = [[ 3.31091392e-09 1.03507319e-27 4.53406580e-30] [-1.65545696e-09 2.86733557e-09 2.26703290e-30] [-1.65545696e-09 -2.86733557e-09 4.52662653e-45] [-3.31091392e-09 -1.03507319e-27 -4.53406580e-30] [ 1.65545696e-09 -2.86733557e-09 4.53406580e-30] [ 1.65545696e-09 2.86733557e-09 -2.26703290e-30] [ 4.93619497e-10 -2.84991349e-10 -1.13351645e-30] [ 1.02753878e-25 5.69982699e-10 -7.40242282e-46] [-4.93619497e-10 -2.84991349e-10 6.09494476e-46] [-4.93619497e-10 2.84991349e-10 2.26703290e-30] [ 6.43698941e-28 -5.69982699e-10 -1.13351645e-30] [ 4.93619497e-10 2.84991349e-10 -6.09494476e-46] [ 3.95749185e-10 -2.28485899e-10 -4.53406580e-30] [-7.54141880e-26 4.56971797e-10 2.26703290e-30] [-3.95749185e-10 -2.28485899e-10 -6.80109871e-30] [-3.95749185e-10 2.28485899e-10 -1.04824340e-46] [-1.04870699e-26 -4.56971797e-10 8.35968383e-30] [ 3.95749185e-10 2.28485899e-10 -2.26703290e-30] [ 1.89566811e-10 -1.09446449e-10 -2.83379113e-31] [-9.52682592e-27 2.18892899e-10 4.25068669e-31] [-1.89566811e-10 -1.09446449e-10 3.40054935e-30] [-1.89566811e-10 1.09446449e-10 2.26703290e-30] [ 9.52682592e-27 -2.18892899e-10 -2.26703290e-30] [ 1.89566811e-10 1.09446449e-10 1.13351645e-30] [-2.24605201e-09 -6.80645107e-09 -1.19935966e-10] [ 7.01758554e-09 1.45808743e-09 -1.19935966e-10] [-4.77153353e-09 5.34836364e-09 -1.19935966e-10] [ 2.24605201e-09 6.80645107e-09 -1.19935966e-10] [-7.01758554e-09 -1.45808743e-09 -1.19935966e-10] [ 4.77153353e-09 -5.34836364e-09 -1.19935966e-10] [-4.77153353e-09 -5.34836364e-09 1.19935966e-10] [-2.24605201e-09 6.80645107e-09 1.19935966e-10] [ 7.01758554e-09 -1.45808743e-09 1.19935966e-10] [ 4.77153353e-09 5.34836364e-09 1.19935966e-10] [ 2.24605201e-09 -6.80645107e-09 1.19935966e-10] [-7.01758554e-09 1.45808743e-09 1.19935966e-10]] stress = [ 3.31880958e-11 3.31880958e-11 4.73832533e-12 -6.35875363e-32 -8.06149865e-47 -1.53982854e-27] energy per atom = -5.703580601638534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1