element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:53 -14.247444 1.458335 BFGS: 1 11:53:54 -13.430269 7.919816 BFGS: 2 11:53:54 -14.255956 1.070773 BFGS: 3 11:53:54 -13.952840 4.701260 BFGS: 4 11:53:54 -14.273483 0.629408 BFGS: 5 11:53:54 -14.236345 3.062058 BFGS: 6 11:53:54 -14.273528 0.678542 BFGS: 7 11:53:54 -14.242889 2.253073 BFGS: 8 11:53:54 -14.274401 0.541052 BFGS: 9 11:53:54 -14.251637 2.088188 BFGS: 10 11:53:54 -14.275226 0.322713 BFGS: 11 11:53:55 -14.262135 1.281616 BFGS: 12 11:53:55 -14.275589 0.158361 BFGS: 13 11:53:55 -14.269208 0.844792 BFGS: 14 11:53:55 -14.275839 0.126302 BFGS: 15 11:53:55 -14.272751 0.581300 BFGS: 16 11:53:55 -14.276001 0.121209 BFGS: 17 11:53:55 -14.274536 0.568683 BFGS: 18 11:53:55 -14.276101 0.089143 BFGS: 19 11:53:56 -14.274914 0.390939 BFGS: 20 11:53:56 -14.276216 0.068778 BFGS: 21 11:53:56 -14.275324 0.314096 BFGS: 22 11:53:56 -14.276320 0.081289 BFGS: 23 11:53:56 -14.275815 0.295334 BFGS: 24 11:53:56 -14.276463 0.052702 BFGS: 25 11:53:56 -14.276427 0.138266 BFGS: 26 11:53:56 -14.276640 0.092617 BFGS: 27 11:53:56 -14.276306 0.374536 BFGS: 28 11:53:57 -14.277094 0.074485 BFGS: 29 11:53:57 -14.276947 0.183168 BFGS: 30 11:53:57 -14.277381 0.072441 BFGS: 31 11:53:57 -14.277339 0.124891 BFGS: 32 11:53:57 -14.277418 0.054832 BFGS: 33 11:53:57 -14.277267 0.169912 BFGS: 34 11:53:57 -14.277450 0.017939 BFGS: 35 11:53:57 -14.277392 0.066912 BFGS: 36 11:53:58 -14.277460 0.015656 BFGS: 37 11:53:58 -14.277447 0.033588 BFGS: 38 11:53:58 -14.277472 0.011817 BFGS: 39 11:53:58 -14.277483 0.011783 BFGS: 40 11:53:58 -14.277525 0.067022 BFGS: 41 11:53:58 -14.277585 0.106563 BFGS: 42 11:53:58 -14.277662 0.106501 BFGS: 43 11:53:58 -14.277873 0.043785 BFGS: 44 11:53:58 -14.278072 0.033262 BFGS: 45 11:53:58 -14.278327 0.044761 BFGS: 46 11:53:58 -14.278573 0.048460 BFGS: 47 11:53:58 -14.279096 0.047895 BFGS: 48 11:53:58 -14.279499 0.038510 BFGS: 49 11:53:58 -14.279721 0.020498 BFGS: 50 11:53:58 -14.279822 0.019911 BFGS: 51 11:53:58 -14.279906 0.017535 BFGS: 52 11:53:58 -14.279962 0.009254 BFGS: 53 11:53:59 -14.279982 0.006745 BFGS: 54 11:53:59 -14.279986 0.003407 BFGS: 55 11:53:59 -14.279988 0.003599 BFGS: 56 11:53:59 -14.279992 0.003758 BFGS: 57 11:53:59 -14.279995 0.003136 BFGS: 58 11:53:59 -14.279997 0.002764 BFGS: 59 11:53:59 -14.279999 0.001923 BFGS: 60 11:53:59 -14.279999 0.001176 BFGS: 61 11:53:59 -14.280000 0.000455 BFGS: 62 11:53:59 -14.280000 0.000207 BFGS: 63 11:54:00 -14.280000 0.000176 BFGS: 64 11:54:00 -14.280000 0.000289 BFGS: 65 11:54:00 -14.280000 0.000471 BFGS: 66 11:54:00 -14.280000 0.000627 BFGS: 67 11:54:00 -14.280000 0.000566 BFGS: 68 11:54:00 -14.280000 0.000276 BFGS: 69 11:54:01 -14.280000 0.000065 BFGS: 70 11:54:01 -14.280000 0.000016 BFGS: 71 11:54:01 -14.280000 0.000009 BFGS: 72 11:54:01 -14.280000 0.000003 BFGS: 73 11:54:01 -14.280000 0.000001 BFGS: 74 11:54:02 -14.280000 0.000001 BFGS: 75 11:54:02 -14.280000 0.000001 BFGS: 76 11:54:02 -14.280000 0.000001 BFGS: 77 11:54:02 -14.280000 0.000000 BFGS: 78 11:54:02 -14.280000 0.000000 BFGS: 79 11:54:03 -14.280000 0.000000 BFGS: 80 11:54:03 -14.280000 0.000000 BFGS: 81 11:54:03 -14.280000 0.000000 BFGS: 82 11:54:03 -14.280000 0.000000 BFGS: 83 11:54:03 -14.280000 0.000000 BFGS: 84 11:54:04 -14.280000 0.000000 BFGS: 85 11:54:04 -14.280000 0.000000 BFGS: 86 11:54:04 -14.280000 0.000000 BFGS: 87 11:54:04 -14.280000 0.000000 BFGS: 88 11:54:04 -14.280000 0.000000 BFGS: 89 11:54:04 -14.280000 0.000000 BFGS: 90 11:54:04 -14.280000 0.000000 BFGS: 91 11:54:05 -14.280000 0.000000 BFGS: 92 11:54:05 -14.280000 0.000000 BFGS: 93 11:54:05 -14.280000 0.000000 BFGS: 94 11:54:05 -14.280000 0.000000 BFGS: 95 11:54:05 -14.280000 0.000000 BFGS: 96 11:54:05 -14.280000 0.000000 BFGS: 97 11:54:05 -14.280000 0.000000 BFGS: 98 11:54:06 -14.280000 0.000000 BFGS: 99 11:54:06 -14.280000 0.000000 BFGS: 100 11:54:06 -14.280000 0.000000 BFGS: 101 11:54:06 -14.280000 0.000000 BFGS: 102 11:54:06 -14.280000 0.000000 BFGS: 103 11:54:06 -14.280000 0.000000 BFGS: 104 11:54:06 -14.280000 0.000000 BFGS: 105 11:54:07 -14.280000 0.000000 BFGS: 106 11:54:07 -14.280000 0.000000 BFGS: 107 11:54:07 -14.280000 0.000000 BFGS: 108 11:54:07 -14.280000 0.000000 Minimization converged after 108 steps. Maximum force component: 9.385582533383282e-09 eV/Angstrom Maximum stress component: 3.5031359554867117e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.42776440e-32 0.00000000e+00 3.57144793e-02] [1.65415980e-30 1.77292313e-30 7.50000194e-01] [7.90144000e-31 8.12589766e-31 1.78571622e-01] [1.56579787e-30 2.36389750e-30 8.92857337e-01] [9.64926548e-31 1.03420516e-30 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143051e-01] [9.55029604e-31 8.86461563e-31 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809718e-01] [1.48384267e-34 0.00000000e+00 1.93625928e-07] [3.81552523e-30 4.43230782e-30 7.14285908e-01] [2.35328999e-30 2.65938469e-30 5.71428765e-01] [1.78210950e-30 1.77292313e-30 8.57143051e-01] [1.70982373e-31 0.00000000e+00 1.42857337e-01] [1.01900446e-30 8.86461563e-31 4.28571622e-01] [8.78861213e-31 1.18194875e-30 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.0826991812886297, 1.3157914254819836e-18, 1.4428791605106555e-16], [-1.5413495906443149, 2.669695803221445, 3.326062930448697e-16], [2.4736659553244953e-15, 8.012580032015705e-15, 52.85728017255865]]) forces = [[ 3.77832584e-25 1.22385717e-24 8.07352452e-09] [ 1.29568153e-25 4.19690942e-25 2.76861156e-09] [-2.79762289e-25 -9.06192579e-25 -5.97795902e-09] [-2.25396426e-25 -7.30199770e-25 -4.81682383e-09] [-8.67014581e-26 -2.80839201e-25 -1.85263627e-09] [-2.98845037e-25 -9.68004500e-25 -6.38571906e-09] [ 3.87417456e-25 1.25490403e-24 8.27833402e-09] [ 9.97437948e-26 3.23191799e-25 2.13187912e-09] [ 9.39054399e-26 3.04173994e-25 2.00657091e-09] [-2.68141749e-25 -8.68658368e-25 -5.73020564e-09] [ 1.21477738e-25 3.93484859e-25 2.59573563e-09] [ 3.60807093e-25 1.16881550e-24 7.71027819e-09] [-3.40959723e-25 -1.10442037e-24 -7.28562544e-09] [-9.46041823e-26 -3.06437326e-25 -2.02150163e-09] [ 1.93292457e-25 6.26103648e-25 4.13027212e-09] [ 3.60351887e-25 1.16723454e-24 7.69999708e-09] [-4.59103321e-26 -1.48710544e-25 -9.81011716e-10] [-1.19936145e-25 -3.88491404e-25 -2.56279487e-09] [-2.13961585e-25 -6.93054097e-25 -4.57192995e-09] [ 1.19567830e-25 3.87298376e-25 2.55492472e-09] [-2.53304288e-25 -8.20491090e-25 -5.41260459e-09] [ 4.37793850e-25 1.41808082e-24 9.35477651e-09] [ 2.05143558e-25 6.64597654e-25 4.38406067e-09] [-3.34501037e-25 -1.08349970e-24 -7.14761628e-09] [-3.03692675e-25 -9.83600251e-25 -6.48874909e-09] [-2.38560911e-25 -7.72628566e-25 -5.09701392e-09] [ 4.39261479e-25 1.42272821e-24 9.38558253e-09] [-1.98751048e-25 -6.43784854e-25 -4.24691127e-09] [ 3.50392672e-26 1.13497513e-25 7.48718865e-10] [-2.31577662e-25 -7.50115247e-25 -4.94835017e-09] [ 2.69320163e-25 8.72368945e-25 5.75483172e-09] [ 1.97390723e-26 6.39378555e-26 4.21784385e-10] [-6.93004868e-26 -2.24368325e-25 -1.48025814e-09] [-3.40382932e-25 -1.10265854e-24 -7.27385485e-09] [ 2.94560681e-25 9.54126819e-25 6.29417096e-09] [ 1.52183726e-26 4.92946221e-26 3.25186100e-10] [-3.02287290e-25 -9.79154482e-25 -6.45927312e-09] [ 3.06931212e-25 9.94196850e-25 6.55850441e-09] [-1.00020626e-25 -3.23982010e-25 -2.13724016e-09] [-2.47177838e-25 -8.00646587e-25 -5.28169464e-09] [ 5.64158254e-26 1.82739434e-25 1.20549304e-09] [ 2.70335928e-25 8.75659162e-25 5.77653658e-09]] stress = [-1.25768713e-12 -1.25768713e-12 -3.50313596e-12 1.91594084e-26 -3.17121141e-26 -5.34804838e-28] energy per atom = -0.34000000000657005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0