element(s): ['Mn', 'Si'] AFLOW prototype label: A4B7_tP44_116_ach2i_e3j Parameter names: ['a', 'c/a', 'x3', 'z4', 'z5', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4832', '3.158247', '0.33468944', '0.12996403', '0.43522288', '0.19183454', '0.15520085', '0.19839266', '0.113263', '0.32237223', '0.84163371', '0.18279774', '0.34671435', '0.22970067', '0.96086284'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.25 ] [0. 0. 0. ] [0.5 0.5 0.12996403] [0. 0.5 0.43522288] [0. 0.5 0.19183454] [0.33468944 0.33468944 0.25 ] [0.15520085 0.19839266 0.113263 ] [0.32237223 0.84163371 0.18279774] [0.34671435 0.22970067 0.96086284]] spacegroup = 116 cell = [[5.4832, 0, 0], [0, 5.4832, 0], [0, 0, 17.3173]] ========================================= Step Time Energy fmax BFGS: 0 18:13:50 -455.551540 5.3720 BFGS: 1 18:13:50 -460.844431 4.6822 BFGS: 2 18:13:51 -466.047228 5.1171 BFGS: 3 18:13:51 -470.356311 5.2795 BFGS: 4 18:13:51 -474.197877 5.2690 BFGS: 5 18:13:52 -477.585175 5.0825 BFGS: 6 18:13:52 -480.525203 5.4229 BFGS: 7 18:13:52 -483.149201 6.2324 BFGS: 8 18:13:52 -485.760040 7.7176 BFGS: 9 18:13:53 -488.446555 8.6766 BFGS: 10 18:13:53 -491.159800 9.9086 BFGS: 11 18:13:53 -493.888397 10.6720 BFGS: 12 18:13:53 -496.452312 11.2110 BFGS: 13 18:13:53 -498.791847 11.4893 BFGS: 14 18:13:53 -500.908500 10.9882 BFGS: 15 18:13:53 -502.868028 10.7519 BFGS: 16 18:13:53 -504.696965 9.7497 BFGS: 17 18:13:53 -506.408715 9.3393 BFGS: 18 18:13:53 -507.990407 8.7165 BFGS: 19 18:13:53 -509.446286 8.2279 BFGS: 20 18:13:54 -510.766281 7.5035 BFGS: 21 18:13:54 -511.952529 6.7763 BFGS: 22 18:13:54 -513.019798 6.2139 BFGS: 23 18:13:54 -513.952091 5.3540 BFGS: 24 18:13:55 -514.775347 4.6817 BFGS: 25 18:13:55 -515.481237 3.9269 BFGS: 26 18:13:56 -516.086304 3.2014 BFGS: 27 18:13:56 -516.588586 2.5080 BFGS: 28 18:13:56 -517.003491 1.8331 BFGS: 29 18:13:56 -517.326458 1.2878 BFGS: 30 18:13:56 -517.572045 1.0622 BFGS: 31 18:13:57 -517.739854 0.9835 BFGS: 32 18:13:57 -517.876640 1.0669 BFGS: 33 18:13:57 -518.017661 1.1371 BFGS: 34 18:13:57 -518.155417 1.2103 BFGS: 35 18:13:58 -518.290348 1.2645 BFGS: 36 18:13:58 -518.422971 1.3221 BFGS: 37 18:13:58 -518.553070 1.6768 BFGS: 38 18:13:58 -518.680055 2.0463 BFGS: 39 18:13:59 -518.801856 2.4266 BFGS: 40 18:13:59 -518.917688 2.8165 BFGS: 41 18:13:59 -519.027355 3.2127 BFGS: 42 18:13:59 -519.165634 3.6396 BFGS: 43 18:13:59 -519.734749 4.1961 BFGS: 44 18:14:00 -520.264987 4.8238 BFGS: 45 18:14:00 -520.782726 5.4845 BFGS: 46 18:14:00 -521.292412 6.1370 BFGS: 47 18:14:01 -521.800901 6.7613 BFGS: 48 18:14:01 -522.315670 7.2784 BFGS: 49 18:14:01 -522.862289 7.5512 BFGS: 50 18:14:02 -523.444895 7.2502 BFGS: 51 18:14:02 -523.939535 6.5290 BFGS: 52 18:14:02 -524.436787 5.7486 BFGS: 53 18:14:03 -524.956054 5.1095 BFGS: 54 18:14:03 -525.503563 4.8152 BFGS: 55 18:14:03 -526.081867 4.4395 BFGS: 56 18:14:04 -526.551223 4.0756 BFGS: 57 18:14:04 -526.945673 3.7533 BFGS: 58 18:14:04 -527.292607 3.4362 BFGS: 59 18:14:05 -527.597337 3.1205 BFGS: 60 18:14:05 -527.875602 2.7968 BFGS: 61 18:14:05 -528.120962 2.5263 BFGS: 62 18:14:06 -528.349080 2.2161 BFGS: 63 18:14:06 -528.547606 1.9871 BFGS: 64 18:14:06 -528.731914 1.7023 BFGS: 65 18:14:06 -528.891988 1.4810 BFGS: 66 18:14:06 -529.037034 1.2331 BFGS: 67 18:14:06 -529.162818 1.0179 BFGS: 68 18:14:06 -529.273279 0.8574 BFGS: 69 18:14:06 -529.366273 0.7179 BFGS: 70 18:14:07 -529.443163 0.5559 BFGS: 71 18:14:07 -529.503644 0.5351 BFGS: 72 18:14:07 -529.545720 0.6701 BFGS: 73 18:14:08 -529.571376 0.7015 BFGS: 74 18:14:08 -529.605775 0.4767 BFGS: 75 18:14:08 -529.617644 0.3385 BFGS: 76 18:14:09 -529.622207 0.3084 BFGS: 77 18:14:09 -529.627268 0.2211 BFGS: 78 18:14:09 -529.631394 0.1910 BFGS: 79 18:14:09 -529.634572 0.1695 BFGS: 80 18:14:10 -529.637162 0.0917 BFGS: 81 18:14:10 -529.641089 0.0923 BFGS: 82 18:14:11 -529.645580 0.1529 BFGS: 83 18:14:11 -529.649093 0.1548 BFGS: 84 18:14:11 -529.650293 0.0991 BFGS: 85 18:14:11 -529.650614 0.0542 BFGS: 86 18:14:12 -529.650751 0.0266 BFGS: 87 18:14:12 -529.650839 0.0160 BFGS: 88 18:14:12 -529.650873 0.0073 BFGS: 89 18:14:12 -529.650882 0.0034 BFGS: 90 18:14:13 -529.650885 0.0016 BFGS: 91 18:14:13 -529.650885 0.0006 BFGS: 92 18:14:13 -529.650885 0.0002 BFGS: 93 18:14:13 -529.650885 0.0001 BFGS: 94 18:14:13 -529.650885 0.0000 BFGS: 95 18:14:14 -529.650885 0.0000 BFGS: 96 18:14:14 -529.650885 0.0000 BFGS: 97 18:14:14 -529.650885 0.0000 BFGS: 98 18:14:14 -529.650885 0.0000 BFGS: 99 18:14:14 -529.650885 0.0000 Minimization converged after 99 steps. Maximum force component: 6.630298381375388e-09 eV/Angstrom Maximum stress component: 2.0585717297286392e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', '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 = [[0.00000000e+00 1.16536330e-33 2.50000000e-01] [9.00898870e-35 3.78743071e-33 7.50000000e-01] [1.82789280e-34 0.00000000e+00 1.51354949e-68] [0.00000000e+00 2.03938577e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.94164702e-02] [5.00000000e-01 5.00000000e-01 9.20583530e-01] [5.00000000e-01 5.00000000e-01 5.79416470e-01] [5.00000000e-01 5.00000000e-01 4.20583530e-01] [0.00000000e+00 5.00000000e-01 4.58466050e-01] [5.00000000e-01 2.47639700e-33 5.41533950e-01] [1.58750512e-34 5.00000000e-01 9.58466050e-01] [5.00000000e-01 1.91192416e-34 4.15339501e-02] [0.00000000e+00 5.00000000e-01 2.02865604e-01] [5.00000000e-01 4.66145318e-33 7.97134396e-01] [8.14378813e-35 5.00000000e-01 7.02865604e-01] [5.00000000e-01 2.40356180e-33 2.97134396e-01] [3.61304138e-01 3.61304138e-01 2.50000000e-01] [6.38695862e-01 6.38695862e-01 2.50000000e-01] [3.61304138e-01 6.38695862e-01 7.50000000e-01] [6.38695862e-01 3.61304138e-01 7.50000000e-01] [2.41364882e-01 1.70925314e-01 1.41654026e-01] [7.58635118e-01 8.29074686e-01 1.41654026e-01] [1.70925314e-01 7.58635118e-01 8.58345974e-01] [8.29074686e-01 2.41364882e-01 8.58345974e-01] [2.41364882e-01 8.29074686e-01 6.41654026e-01] [7.58635118e-01 1.70925314e-01 6.41654026e-01] [1.70925314e-01 2.41364882e-01 3.58345974e-01] [8.29074686e-01 7.58635118e-01 3.58345974e-01] [3.47115129e-01 7.94716715e-01 1.80430782e-01] [6.52884871e-01 2.05283285e-01 1.80430782e-01] [7.94716715e-01 6.52884871e-01 8.19569218e-01] [2.05283285e-01 3.47115129e-01 8.19569218e-01] [3.47115129e-01 2.05283285e-01 6.80430782e-01] [6.52884871e-01 7.94716715e-01 6.80430782e-01] [7.94716715e-01 3.47115129e-01 3.19569218e-01] [2.05283285e-01 6.52884871e-01 3.19569218e-01] [3.16152098e-01 1.00357922e-01 9.14962181e-01] [6.83847902e-01 8.99642078e-01 9.14962181e-01] [1.00357922e-01 6.83847902e-01 8.50378190e-02] [8.99642078e-01 3.16152098e-01 8.50378190e-02] [3.16152098e-01 8.99642078e-01 4.14962181e-01] [6.83847902e-01 1.00357922e-01 4.14962181e-01] [1.00357922e-01 3.16152098e-01 5.85037819e-01] [8.99642078e-01 6.83847902e-01 5.85037819e-01]] cellpar = Cell([[5.288458838759305, 8.656344065175303e-36, 2.7661065040657065e-36], [7.566231831566043e-36, 5.288458838759307, -2.4063589344396793e-18], [3.97915986429257e-37, -9.461008331271993e-18, 17.154670658156913]]) forces = [[ 4.17185843e-30 2.08592921e-30 -9.49141244e-49] [-4.17185843e-30 4.17185843e-30 -8.45790564e-31] [ 1.49217612e-66 1.04296461e-30 -4.74570622e-49] [-2.98435225e-66 -2.08592921e-30 9.49141244e-49] [ 4.43434784e-47 -1.05432813e-27 1.91170447e-09] [ 1.04296461e-30 1.05015627e-27 -1.91170447e-09] [ 4.43434784e-47 -1.05432813e-27 1.91170447e-09] [-1.04296461e-30 1.05015627e-27 -1.91170447e-09] [ 1.53794950e-46 -3.65668974e-27 6.63029838e-09] [-1.53794950e-46 3.65590752e-27 -6.63029838e-09] [ 1.53794950e-46 -3.65766752e-27 6.63029838e-09] [-1.53794950e-46 3.65564678e-27 -6.63029838e-09] [-3.33748674e-29 -2.59806221e-27 4.69566946e-09] [-1.08919721e-46 2.58971850e-27 -4.69566946e-09] [ 1.66874337e-29 -2.59806221e-27 4.69566946e-09] [-1.08919721e-46 2.58971850e-27 -4.69566946e-09] [ 2.84336894e-10 2.84336894e-10 -1.29379210e-28] [-2.84336894e-10 -2.84336894e-10 1.29379210e-28] [ 2.84336894e-10 -2.84336894e-10 1.29379210e-28] [-2.84336894e-10 2.84336894e-10 -1.22612885e-28] [-5.21813987e-10 -6.19832761e-09 -4.07582717e-10] [ 5.21813987e-10 6.19832761e-09 -4.07582717e-10] [-6.19832761e-09 5.21813987e-10 4.07582717e-10] [ 6.19832761e-09 -5.21813987e-10 4.07582717e-10] [-5.21813987e-10 6.19832761e-09 -4.07582717e-10] [ 5.21813987e-10 -6.19832761e-09 -4.07582717e-10] [-6.19832761e-09 -5.21813987e-10 4.07582717e-10] [ 6.19832761e-09 5.21813987e-10 4.07582717e-10] [ 4.93138512e-09 3.79755315e-10 -3.10506636e-09] [-4.93138512e-09 -3.79755315e-10 -3.10506636e-09] [ 3.79755315e-10 -4.93138512e-09 3.10506636e-09] [-3.79755315e-10 4.93138512e-09 3.10506636e-09] [ 4.93138512e-09 -3.79755315e-10 -3.10506636e-09] [-4.93138512e-09 3.79755315e-10 -3.10506636e-09] [ 3.79755315e-10 4.93138512e-09 3.10506636e-09] [-3.79755315e-10 -4.93138512e-09 3.10506636e-09] [-5.57045344e-09 -6.44033767e-10 1.17665861e-09] [ 5.57045344e-09 6.44033767e-10 1.17665861e-09] [-6.44033767e-10 5.57045344e-09 -1.17665861e-09] [ 6.44033767e-10 -5.57045344e-09 -1.17665861e-09] [-5.57045344e-09 6.44033767e-10 1.17665861e-09] [ 5.57045344e-09 -6.44033767e-10 1.17665861e-09] [-6.44033767e-10 -5.57045344e-09 -1.17665861e-09] [ 6.44033767e-10 5.57045344e-09 -1.17665861e-09]] stress = [-2.64721236e-11 -2.64721236e-11 2.05857173e-10 -7.41360581e-26 5.08577307e-47 -2.03238686e-62] energy per atom = -12.037520117627652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0