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 17:33:05 -170.508694 13.815869 BFGS: 1 17:33:06 -179.463313 15.237756 BFGS: 2 17:33:06 -188.866407 15.175873 BFGS: 3 17:33:07 -197.233652 11.532983 BFGS: 4 17:33:07 -202.007591 4.048941 BFGS: 5 17:33:08 -204.045027 1.627638 BFGS: 6 17:33:09 -204.892372 1.087576 BFGS: 7 17:33:09 -205.104730 1.202391 BFGS: 8 17:33:10 -205.479140 1.146385 BFGS: 9 17:33:10 -205.773502 0.776493 BFGS: 10 17:33:11 -205.969920 0.606666 BFGS: 11 17:33:11 -206.109390 0.712564 BFGS: 12 17:33:12 -206.246242 0.812704 BFGS: 13 17:33:12 -206.374413 0.874303 BFGS: 14 17:33:13 -206.456847 0.934984 BFGS: 15 17:33:13 -206.532607 1.067346 BFGS: 16 17:33:14 -206.626907 1.325078 BFGS: 17 17:33:14 -206.751133 1.312225 BFGS: 18 17:33:15 -206.874800 1.231894 BFGS: 19 17:33:16 -207.003784 1.135348 BFGS: 20 17:33:16 -207.129394 0.991145 BFGS: 21 17:33:17 -207.214341 0.863315 BFGS: 22 17:33:18 -207.292649 0.736721 BFGS: 23 17:33:18 -207.360291 0.637226 BFGS: 24 17:33:19 -207.422025 0.550828 BFGS: 25 17:33:19 -207.475754 0.476815 BFGS: 26 17:33:20 -207.525758 0.429994 BFGS: 27 17:33:20 -207.572163 0.404604 BFGS: 28 17:33:21 -207.616823 0.359629 BFGS: 29 17:33:21 -207.660733 0.310056 BFGS: 30 17:33:22 -207.705629 0.353962 BFGS: 31 17:33:22 -207.752320 0.379580 BFGS: 32 17:33:23 -207.801691 0.395780 BFGS: 33 17:33:23 -207.853587 0.436644 BFGS: 34 17:33:23 -207.907701 0.460735 BFGS: 35 17:33:24 -207.962811 0.465307 BFGS: 36 17:33:24 -208.017552 0.448684 BFGS: 37 17:33:25 -208.070252 0.407674 BFGS: 38 17:33:25 -208.117630 0.344698 BFGS: 39 17:33:25 -208.157698 0.269028 BFGS: 40 17:33:26 -208.188234 0.263832 BFGS: 41 17:33:26 -208.208592 0.278959 BFGS: 42 17:33:27 -208.220001 0.280876 BFGS: 43 17:33:28 -208.228201 0.268688 BFGS: 44 17:33:28 -208.236107 0.253230 BFGS: 45 17:33:29 -208.241270 0.241306 BFGS: 46 17:33:30 -208.249480 0.239860 BFGS: 47 17:33:30 -208.255854 0.245460 BFGS: 48 17:33:31 -208.262378 0.259702 BFGS: 49 17:33:31 -208.268761 0.306843 BFGS: 50 17:33:32 -208.275517 0.386077 BFGS: 51 17:33:33 -208.281970 0.468219 BFGS: 52 17:33:33 -208.291840 0.511467 BFGS: 53 17:33:34 -208.328146 0.431492 BFGS: 54 17:33:34 -208.358075 0.427887 BFGS: 55 17:33:35 -208.381654 0.419108 BFGS: 56 17:33:36 -208.399207 0.412504 BFGS: 57 17:33:37 -208.412833 0.406911 BFGS: 58 17:33:37 -208.422590 0.439162 BFGS: 59 17:33:38 -208.434565 0.471263 BFGS: 60 17:33:38 -208.446984 0.476101 BFGS: 61 17:33:39 -208.459861 0.458941 BFGS: 62 17:33:40 -208.473041 0.425190 BFGS: 63 17:33:40 -208.486364 0.380000 BFGS: 64 17:33:41 -208.499360 0.327464 BFGS: 65 17:33:41 -208.511917 0.294761 BFGS: 66 17:33:42 -208.523875 0.278910 BFGS: 67 17:33:43 -208.535141 0.262143 BFGS: 68 17:33:43 -208.545697 0.244261 BFGS: 69 17:33:44 -208.555592 0.225085 BFGS: 70 17:33:45 -208.564931 0.204448 BFGS: 71 17:33:45 -208.573864 0.183550 BFGS: 72 17:33:46 -208.582567 0.183216 BFGS: 73 17:33:47 -208.591230 0.220099 BFGS: 74 17:33:47 -208.600034 0.261817 BFGS: 75 17:33:48 -208.609134 0.296136 BFGS: 76 17:33:49 -208.618641 0.321732 BFGS: 77 17:33:49 -208.628610 0.337238 BFGS: 78 17:33:50 -208.639029 0.341112 BFGS: 79 17:33:51 -208.649805 0.331433 BFGS: 80 17:33:51 -208.660753 0.305548 BFGS: 81 17:33:51 -208.671579 0.259297 BFGS: 82 17:33:52 -208.680447 0.236825 BFGS: 83 17:33:52 -208.688186 0.229762 BFGS: 84 17:33:53 -208.696093 0.208431 BFGS: 85 17:33:53 -208.703935 0.182541 BFGS: 86 17:33:54 -208.714324 0.205864 BFGS: 87 17:33:54 -208.723238 0.206473 BFGS: 88 17:33:54 -208.729336 0.181948 BFGS: 89 17:33:55 -208.733838 0.158067 BFGS: 90 17:33:55 -208.737607 0.136200 BFGS: 91 17:33:56 -208.740850 0.115891 BFGS: 92 17:33:56 -208.743627 0.096629 BFGS: 93 17:33:57 -208.745955 0.078049 BFGS: 94 17:33:57 -208.747775 0.059926 BFGS: 95 17:33:57 -208.748969 0.041105 BFGS: 96 17:33:58 -208.749766 0.022387 BFGS: 97 17:33:58 -208.750069 0.004799 BFGS: 98 17:33:59 -208.750063 0.001484 BFGS: 99 17:33:59 -208.750062 0.001067 BFGS: 100 17:33:59 -208.750062 0.000331 BFGS: 101 17:34:00 -208.750063 0.000180 BFGS: 102 17:34:00 -208.750064 0.000039 BFGS: 103 17:34:01 -208.750065 0.000019 BFGS: 104 17:34:01 -208.750065 0.000002 BFGS: 105 17:34:01 -208.750065 0.000001 BFGS: 106 17:34:02 -208.750065 0.000000 BFGS: 107 17:34:02 -208.750065 0.000000 BFGS: 108 17:34:03 -208.750065 0.000000 BFGS: 109 17:34:03 -208.750065 0.000000 Minimization converged after 109 steps. Maximum force component: 6.835495051448043e-09 eV/Angstrom Maximum stress component: 1.0189829706600048e-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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.25373141e-01 3.95365699e-34] [3.74626859e-01 3.74626859e-01 3.48678915e-34] [3.74626859e-01 1.28135654e-32 8.83221223e-34] [1.00000000e+00 3.74626859e-01 0.00000000e+00] [6.25373141e-01 6.25373141e-01 3.92687498e-34] [8.03808963e-01 1.96191037e-01 7.15730463e-35] [8.03808963e-01 6.07617927e-01 0.00000000e+00] [3.92382073e-01 1.96191037e-01 1.14991709e-34] [1.96191037e-01 8.03808963e-01 2.05622004e-34] [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 7.17107284e-35] [1.67651274e-01 5.83825637e-01 2.41377561e-35] [5.83825637e-01 4.16174363e-01 6.37147772e-35] [5.83825637e-01 1.67651274e-01 0.00000000e+00] [8.32348726e-01 4.16174363e-01 0.00000000e+00] [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([[13.155551787108935, -5.477215179428505e-18, -2.1470170190284156e-37], [-6.577775893554468, 11.393042048438124, -5.298407796102857e-36], [1.4006608757928783e-37, 2.594500552075645e-36, 4.225694050042165]]) forces = [[-6.46567698e-11 -2.10141086e-29 -2.22232322e-30] [ 3.23283849e-11 -5.59944052e-11 2.60405598e-47] [ 3.23283849e-11 5.59944052e-11 -2.70957735e-47] [ 6.46567698e-11 2.10141086e-29 -1.05521370e-48] [-3.23283849e-11 5.59944052e-11 -2.60405598e-47] [-3.23283849e-11 -5.59944052e-11 -4.44464644e-30] [ 1.47584114e-09 -8.52077281e-10 -2.77790403e-30] [ 1.19947298e-25 1.70415456e-09 -8.08585470e-46] [-1.47584114e-09 -8.52077281e-10 1.11116161e-30] [-1.47584114e-09 8.52077281e-10 1.11116161e-30] [ 5.00842234e-26 -1.70415456e-09 8.08585470e-46] [ 1.47584114e-09 8.52077281e-10 -2.22232322e-30] [ 4.75587810e-10 -2.74580750e-10 1.22521081e-46] [ 7.34719882e-27 5.49161500e-10 -1.11116161e-30] [-4.75587810e-10 -2.74580750e-10 1.11116161e-30] [-4.75587810e-10 2.74580750e-10 2.22232322e-30] [ 3.51606816e-26 -5.49161500e-10 1.11116161e-30] [ 4.75587810e-10 2.74580750e-10 2.22232322e-30] [ 1.77277232e-09 -1.02351057e-09 1.66674242e-30] [ 4.31284464e-25 2.04702115e-09 3.33348483e-30] [-1.77277232e-09 -1.02351057e-09 4.44464644e-30] [-1.77277232e-09 1.02351057e-09 -2.22232322e-30] [-1.76941577e-26 -2.04702115e-09 9.71268448e-46] [ 1.77277232e-09 1.02351057e-09 -5.14566286e-46] [-6.15828561e-09 3.00452654e-09 4.79918424e-09] [ 4.77146492e-10 -6.83549505e-09 4.79918424e-09] [ 5.68113912e-09 3.83096851e-09 4.79918424e-09] [ 6.15828561e-09 -3.00452654e-09 4.79918424e-09] [-4.77146492e-10 6.83549505e-09 4.79918424e-09] [-5.68113912e-09 -3.83096851e-09 4.79918424e-09] [ 5.68113912e-09 -3.83096851e-09 -4.79918424e-09] [-6.15828561e-09 -3.00452654e-09 -4.79918424e-09] [ 4.77146492e-10 6.83549505e-09 -4.79918424e-09] [-5.68113912e-09 3.83096851e-09 -4.79918424e-09] [ 6.15828561e-09 3.00452654e-09 -4.79918424e-09] [-4.77146492e-10 -6.83549505e-09 -4.79918424e-09]] stress = [ 9.67568772e-11 9.67568772e-11 1.01898297e-10 2.73093544e-33 4.73011893e-33 -8.72936462e-27] energy per atom = -5.702599813376676 =============================================== ==== 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 17:34:09 -173.659317 21.735340 BFGS: 1 17:34:10 -185.989522 17.143028 BFGS: 2 17:34:10 -195.051648 13.787680 BFGS: 3 17:34:11 -197.199863 24.032131 BFGS: 4 17:34:11 -202.849008 7.434310 BFGS: 5 17:34:12 -204.962029 2.311824 BFGS: 6 17:34:12 -205.266522 1.802119 BFGS: 7 17:34:13 -205.515653 1.618560 BFGS: 8 17:34:13 -206.012438 1.358770 BFGS: 9 17:34:14 -206.472754 1.408825 BFGS: 10 17:34:15 -206.769098 1.589527 BFGS: 11 17:34:15 -206.904759 1.232042 BFGS: 12 17:34:16 -207.063359 1.113658 BFGS: 13 17:34:16 -207.194135 0.980434 BFGS: 14 17:34:17 -207.298215 0.881439 BFGS: 15 17:34:17 -207.381321 0.794403 BFGS: 16 17:34:17 -207.448477 0.721298 BFGS: 17 17:34:18 -207.504300 0.661137 BFGS: 18 17:34:18 -207.551733 0.610776 BFGS: 19 17:34:19 -207.612799 0.556199 BFGS: 20 17:34:20 -207.650705 0.534600 BFGS: 21 17:34:20 -207.687018 0.505296 BFGS: 22 17:34:21 -207.721578 0.486325 BFGS: 23 17:34:21 -207.783269 0.457486 BFGS: 24 17:34:22 -207.818636 0.451315 BFGS: 25 17:34:23 -207.854109 0.452263 BFGS: 26 17:34:23 -207.889642 0.450078 BFGS: 27 17:34:24 -207.925251 0.451380 BFGS: 28 17:34:24 -207.960761 0.451854 BFGS: 29 17:34:25 -207.996236 0.452666 BFGS: 30 17:34:26 -208.031538 0.452341 BFGS: 31 17:34:26 -208.066508 0.450952 BFGS: 32 17:34:27 -208.100855 0.448048 BFGS: 33 17:34:27 -208.134211 0.443595 BFGS: 34 17:34:28 -208.166136 0.437450 BFGS: 35 17:34:28 -208.196175 0.429546 BFGS: 36 17:34:29 -208.224150 0.419779 BFGS: 37 17:34:29 -208.223041 0.425943 BFGS: 38 17:34:30 -208.246151 0.410553 BFGS: 39 17:34:30 -208.263754 0.388732 BFGS: 40 17:34:30 -208.279221 0.366224 BFGS: 41 17:34:31 -208.318325 0.323787 BFGS: 42 17:34:31 -208.330292 0.298432 BFGS: 43 17:34:32 -208.340412 0.275699 BFGS: 44 17:34:32 -208.349608 0.277835 BFGS: 45 17:34:32 -208.357330 0.313649 BFGS: 46 17:34:33 -208.365415 0.342595 BFGS: 47 17:34:33 -208.375170 0.366061 BFGS: 48 17:34:34 -208.386836 0.382505 BFGS: 49 17:34:34 -208.400085 0.392543 BFGS: 50 17:34:34 -208.414435 0.397036 BFGS: 51 17:34:35 -208.429408 0.396927 BFGS: 52 17:34:35 -208.444586 0.393078 BFGS: 53 17:34:36 -208.459631 0.386231 BFGS: 54 17:34:36 -208.474294 0.376991 BFGS: 55 17:34:37 -208.488403 0.365840 BFGS: 56 17:34:37 -208.501851 0.363184 BFGS: 57 17:34:37 -208.514577 0.378618 BFGS: 58 17:34:38 -208.526558 0.391240 BFGS: 59 17:34:38 -208.537791 0.401375 BFGS: 60 17:34:39 -208.548288 0.409318 BFGS: 61 17:34:39 -208.558072 0.415341 BFGS: 62 17:34:40 -208.567167 0.419706 BFGS: 63 17:34:40 -208.575605 0.422679 BFGS: 64 17:34:41 -208.583419 0.424551 BFGS: 65 17:34:41 -208.590643 0.425662 BFGS: 66 17:34:41 -208.597317 0.426425 BFGS: 67 17:34:42 -208.603485 0.427353 BFGS: 68 17:34:42 -208.609198 0.429079 BFGS: 69 17:34:43 -208.614517 0.432335 BFGS: 70 17:34:43 -208.619510 0.437899 BFGS: 71 17:34:44 -208.624255 0.446451 BFGS: 72 17:34:45 -208.628827 0.458395 BFGS: 73 17:34:45 -208.633296 0.473675 BFGS: 74 17:34:46 -208.637709 0.491720 BFGS: 75 17:34:46 -208.642096 0.511539 BFGS: 76 17:34:47 -208.646464 0.531934 BFGS: 77 17:34:47 -208.650809 0.551670 BFGS: 78 17:34:48 -208.655120 0.569587 BFGS: 79 17:34:48 -208.659381 0.584642 BFGS: 80 17:34:48 -208.663575 0.595951 BFGS: 81 17:34:48 -208.667683 0.602796 BFGS: 82 17:34:48 -208.671694 0.604625 BFGS: 83 17:34:48 -208.675602 0.601047 BFGS: 84 17:34:48 -208.679416 0.591793 BFGS: 85 17:34:48 -208.683162 0.576678 BFGS: 86 17:34:49 -208.686888 0.555523 BFGS: 87 17:34:49 -208.690676 0.528055 BFGS: 88 17:34:49 -208.694644 0.493754 BFGS: 89 17:34:49 -208.698972 0.451586 BFGS: 90 17:34:49 -208.703931 0.399512 BFGS: 91 17:34:49 -208.709982 0.333327 BFGS: 92 17:34:49 -208.718108 0.244172 BFGS: 93 17:34:49 -208.727436 0.213882 BFGS: 94 17:34:49 -208.733892 0.254121 BFGS: 95 17:34:49 -208.737772 0.288796 BFGS: 96 17:34:49 -208.740993 0.309353 BFGS: 97 17:34:50 -208.743782 0.319345 BFGS: 98 17:34:50 -208.746284 0.319221 BFGS: 99 17:34:50 -208.748814 0.306738 BFGS: 100 17:34:50 -208.752114 0.274968 BFGS: 101 17:34:50 -208.757392 0.211035 BFGS: 102 17:34:50 -208.765836 0.132810 BFGS: 103 17:34:50 -208.773498 0.104379 BFGS: 104 17:34:50 -208.779061 0.080333 BFGS: 105 17:34:50 -208.782005 0.055804 BFGS: 106 17:34:50 -208.783219 0.055553 BFGS: 107 17:34:50 -208.784164 0.049993 BFGS: 108 17:34:50 -208.784752 0.042177 BFGS: 109 17:34:50 -208.785110 0.027104 BFGS: 110 17:34:50 -208.785258 0.013238 BFGS: 111 17:34:51 -208.785279 0.011800 BFGS: 112 17:34:51 -208.785284 0.010664 BFGS: 113 17:34:51 -208.785300 0.006250 BFGS: 114 17:34:51 -208.785322 0.003215 BFGS: 115 17:34:51 -208.785341 0.002020 BFGS: 116 17:34:51 -208.785354 0.001234 BFGS: 117 17:34:52 -208.785365 0.000550 BFGS: 118 17:34:52 -208.785371 0.000311 BFGS: 119 17:34:53 -208.785373 0.000174 BFGS: 120 17:34:53 -208.785373 0.000061 BFGS: 121 17:34:54 -208.785373 0.000012 BFGS: 122 17:34:54 -208.785373 0.000004 BFGS: 123 17:34:54 -208.785373 0.000001 BFGS: 124 17:34:55 -208.785373 0.000000 BFGS: 125 17:34:55 -208.785373 0.000000 BFGS: 126 17:34:56 -208.785373 0.000000 BFGS: 127 17:34:56 -208.785373 0.000000 BFGS: 128 17:34:56 -208.785373 0.000000 Minimization converged after 128 steps. Maximum force component: 7.0346159798189435e-09 eV/Angstrom Maximum stress component: 3.3324468851486716e-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 7.49512227e-33 4.50967903e-34] [1.00000000e+00 6.21068723e-01 3.45452638e-34] [3.78931277e-01 3.78931277e-01 0.00000000e+00] [3.78931277e-01 0.00000000e+00 4.73405585e-35] [1.00000000e+00 3.78931277e-01 8.98687732e-34] [6.21068723e-01 6.21068723e-01 0.00000000e+00] [5.92754225e-01 4.07245775e-01 3.24022189e-34] [5.92754225e-01 1.85508449e-01 3.22560309e-34] [8.14491551e-01 4.07245775e-01 6.56679162e-34] [4.07245775e-01 5.92754225e-01 6.10294411e-34] [4.07245775e-01 8.14491551e-01 0.00000000e+00] [1.85508449e-01 5.92754225e-01 6.99979663e-34] [2.09000291e-01 7.90999709e-01 4.29335428e-35] [2.09000291e-01 4.18000581e-01 9.68278842e-36] [5.81999419e-01 7.90999709e-01 0.00000000e+00] [7.90999709e-01 2.09000291e-01 1.54233034e-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([[13.292575820994626, 3.4230679478501353e-17, -8.701893761955381e-36], [-6.646287910497313, 11.511708342712142, -3.831754248235165e-35], [1.4275229670806237e-37, 1.3213580075019328e-35, 4.310708428324906]]) forces = [[ 3.31907260e-09 8.52296906e-27 3.40054935e-30] [-1.65953630e-09 2.87440119e-09 -2.26703290e-30] [-1.65953630e-09 -2.87440119e-09 2.26703290e-30] [-3.31907260e-09 -8.53356372e-27 2.17280816e-45] [ 1.65953630e-09 -2.87440119e-09 -1.70027468e-30] [ 1.65953630e-09 2.87440119e-09 -1.17404576e-44] [ 4.89609902e-10 -2.82676409e-10 -4.60491058e-30] [ 1.03227878e-25 5.65352817e-10 2.26703290e-30] [-4.89609902e-10 -2.82676409e-10 3.40054935e-30] [-4.89609902e-10 2.82676409e-10 1.13351645e-30] [ 8.91785746e-27 -5.65352817e-10 2.09549703e-45] [ 4.89609902e-10 2.82676409e-10 -4.53406580e-30] [ 3.92185749e-10 -2.26428548e-10 5.82522431e-46] [ 1.34416346e-26 4.52857095e-10 -5.66758225e-31] [-3.92185749e-10 -2.26428548e-10 2.26703290e-30] [-3.92185749e-10 2.26428548e-10 1.13351645e-30] [-1.34416346e-26 -4.52857095e-10 1.67852829e-45] [ 3.92185749e-10 2.26428548e-10 5.66758225e-31] [ 1.88142757e-10 -1.08624271e-10 1.13351645e-30] [ 1.25258269e-26 2.17248543e-10 -1.13351645e-30] [-1.88142757e-10 -1.08624271e-10 5.66758225e-31] [-1.88142757e-10 1.08624271e-10 -2.79452725e-46] [-1.25258269e-26 -2.17248543e-10 1.41689556e-30] [ 1.88142757e-10 1.08624271e-10 1.41689556e-30] [-2.26065027e-09 -6.81768782e-09 -1.21388577e-10] [ 7.03461598e-09 1.45106334e-09 -1.21388577e-10] [-4.77396571e-09 5.36662447e-09 -1.21388577e-10] [ 2.26065027e-09 6.81768782e-09 -1.21388577e-10] [-7.03461598e-09 -1.45106334e-09 -1.21388577e-10] [ 4.77396571e-09 -5.36662447e-09 -1.21388577e-10] [-4.77396571e-09 -5.36662447e-09 1.21388577e-10] [-2.26065027e-09 6.81768782e-09 1.21388577e-10] [ 7.03461598e-09 -1.45106334e-09 1.21388577e-10] [ 4.77396571e-09 5.36662447e-09 1.21388577e-10] [ 2.26065027e-09 -6.81768782e-09 1.21388577e-10] [-7.03461598e-09 1.45106334e-09 1.21388577e-10]] stress = [ 3.33244689e-11 3.33244689e-11 4.77254661e-12 -5.29896136e-33 -9.17807030e-33 -9.70223281e-27] energy per atom = -5.70358060163864 =============================================== 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