element(s): ['C', 'Mn'] AFLOW prototype label: AB6_cF112_227_c_def Parameter names: ['a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9127', '0.70637448', '0.9380054'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.625 0.625 0.625 ] [0.83137448 0.83137448 0.83137448] [0.1869946 0. 0. ]] spacegroup = 227 cell = [[11.9127, 0, 0], [0, 11.9127, 0], [0, 0, 11.9127]] ========================================= Step Time Energy fmax BFGS: 0 17:52:15 -595.011643 4.746328 BFGS: 1 17:52:17 -601.764081 3.819422 BFGS: 2 17:52:19 -605.580360 3.946503 BFGS: 3 17:52:21 -607.828712 3.986738 BFGS: 4 17:52:23 -609.381790 3.991442 BFGS: 5 17:52:24 -610.555940 3.975685 BFGS: 6 17:52:25 -611.502313 3.947939 BFGS: 7 17:52:27 -612.303106 3.913842 BFGS: 8 17:52:28 -613.007955 3.876083 BFGS: 9 17:52:30 -613.647867 3.836286 BFGS: 10 17:52:33 -614.242849 3.795455 BFGS: 11 17:52:34 -614.806124 3.754217 BFGS: 12 17:52:35 -615.346612 3.712971 BFGS: 13 17:52:36 -615.870435 3.671970 BFGS: 14 17:52:37 -616.381860 3.631374 BFGS: 15 17:52:38 -616.883909 3.591283 BFGS: 16 17:52:40 -617.378796 3.552767 BFGS: 17 17:52:41 -617.868181 3.515865 BFGS: 18 17:52:42 -618.353232 3.479636 BFGS: 19 17:52:43 -618.834703 3.442064 BFGS: 20 17:52:45 -619.313202 3.405083 BFGS: 21 17:52:46 -619.789200 3.368684 BFGS: 22 17:52:47 -620.263048 3.332852 BFGS: 23 17:52:48 -620.735007 3.297567 BFGS: 24 17:52:49 -621.205273 3.262810 BFGS: 25 17:52:50 -621.673988 3.228559 BFGS: 26 17:52:52 -622.141425 3.196823 BFGS: 27 17:52:53 -622.607536 3.163562 BFGS: 28 17:52:54 -623.072331 3.130728 BFGS: 29 17:52:55 -623.535831 3.098297 BFGS: 30 17:52:56 -623.998041 3.066244 BFGS: 31 17:52:57 -624.458951 3.034544 BFGS: 32 17:52:57 -624.918541 3.003173 BFGS: 33 17:52:58 -625.376778 2.972106 BFGS: 34 17:52:59 -625.833624 2.941319 BFGS: 35 17:53:00 -626.289028 2.910786 BFGS: 36 17:53:01 -626.742937 2.880485 BFGS: 37 17:53:02 -627.195286 2.850390 BFGS: 38 17:53:03 -627.646008 2.820478 BFGS: 39 17:53:04 -628.095029 2.790726 BFGS: 40 17:53:05 -628.542267 2.761109 BFGS: 41 17:53:06 -628.987637 2.731606 BFGS: 42 17:53:07 -629.431050 2.702193 BFGS: 43 17:53:08 -629.872407 2.672847 BFGS: 44 17:53:09 -630.311610 2.643545 BFGS: 45 17:53:10 -630.748552 2.614265 BFGS: 46 17:53:11 -631.183123 2.584984 BFGS: 47 17:53:12 -631.615206 2.555681 BFGS: 48 17:53:13 -632.044684 2.526331 BFGS: 49 17:53:15 -632.471430 2.496915 BFGS: 50 17:53:16 -632.895316 2.467408 BFGS: 51 17:53:17 -633.316208 2.437790 BFGS: 52 17:53:18 -633.734137 2.410095 BFGS: 53 17:53:19 -634.148924 2.380214 BFGS: 54 17:53:20 -634.560311 2.350152 BFGS: 55 17:53:21 -634.968144 2.319889 BFGS: 56 17:53:22 -635.372266 2.289404 BFGS: 57 17:53:23 -635.772519 2.258673 BFGS: 58 17:53:24 -636.168738 2.227675 BFGS: 59 17:53:25 -636.560757 2.196389 BFGS: 60 17:53:26 -636.948406 2.164793 BFGS: 61 17:53:27 -637.331512 2.132866 BFGS: 62 17:53:28 -637.709899 2.100585 BFGS: 63 17:53:29 -638.083391 2.067930 BFGS: 64 17:53:30 -638.451806 2.034880 BFGS: 65 17:53:32 -638.815069 2.003482 BFGS: 66 17:53:33 -639.173145 1.969567 BFGS: 67 17:53:33 -639.525587 1.935194 BFGS: 68 17:53:34 -639.872495 1.902421 BFGS: 69 17:53:36 -640.213409 1.867063 BFGS: 70 17:53:37 -640.548279 1.837945 BFGS: 71 17:53:38 -640.877566 1.801586 BFGS: 72 17:53:39 -641.200346 1.764670 BFGS: 73 17:53:40 -641.516430 1.727178 BFGS: 74 17:53:41 -641.825628 1.689093 BFGS: 75 17:53:42 -642.127757 1.650397 BFGS: 76 17:53:43 -642.422633 1.611072 BFGS: 77 17:53:44 -642.710075 1.571101 BFGS: 78 17:53:46 -642.989906 1.530468 BFGS: 79 17:53:46 -643.261951 1.489157 BFGS: 80 17:53:47 -643.526240 1.449239 BFGS: 81 17:53:48 -643.782293 1.406493 BFGS: 82 17:53:49 -644.030074 1.363027 BFGS: 83 17:53:50 -644.269425 1.318827 BFGS: 84 17:53:52 -644.500190 1.273879 BFGS: 85 17:53:53 -644.722343 1.229215 BFGS: 86 17:53:54 -644.935683 1.182735 BFGS: 87 17:53:55 -645.140000 1.135469 BFGS: 88 17:53:56 -645.335156 1.087406 BFGS: 89 17:53:57 -645.521021 1.038535 BFGS: 90 17:53:58 -645.697640 0.990938 BFGS: 91 17:53:59 -645.864968 0.940406 BFGS: 92 17:54:00 -646.022630 0.889034 BFGS: 93 17:54:00 -646.170517 0.836813 BFGS: 94 17:54:02 -646.308527 0.783732 BFGS: 95 17:54:03 -646.436561 0.729780 BFGS: 96 17:54:04 -646.554550 0.675995 BFGS: 97 17:54:05 -646.662545 0.620292 BFGS: 98 17:54:06 -646.760310 0.563682 BFGS: 99 17:54:07 -646.847773 0.506152 BFGS: 100 17:54:08 -646.924868 0.447685 BFGS: 101 17:54:08 -646.991541 0.388262 BFGS: 102 17:54:09 -647.047750 0.327858 BFGS: 103 17:54:10 -647.093468 0.266439 BFGS: 104 17:54:11 -647.128692 0.203955 BFGS: 105 17:54:11 -647.153458 0.140319 BFGS: 106 17:54:12 -647.167883 0.075354 BFGS: 107 17:54:13 -647.172381 0.041887 BFGS: 108 17:54:14 -647.172973 0.040852 BFGS: 109 17:54:15 -647.175314 0.020620 BFGS: 110 17:54:16 -647.175443 0.012794 BFGS: 111 17:54:16 -647.175475 0.007808 BFGS: 112 17:54:17 -647.175494 0.003733 BFGS: 113 17:54:18 -647.175506 0.001083 BFGS: 114 17:54:19 -647.175508 0.000274 BFGS: 115 17:54:20 -647.175508 0.000053 BFGS: 116 17:54:20 -647.175508 0.000003 BFGS: 117 17:54:21 -647.175508 0.000000 BFGS: 118 17:54:22 -647.175508 0.000000 Minimization converged after 118 steps. Maximum force component: 5.177444513660291e-10 eV/Angstrom Maximum stress component: 5.8207089313200984e-11 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', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.41116759e-01 8.41116759e-01 8.41116759e-01] [1.58883241e-01 6.58883241e-01 3.41116759e-01] [6.58883241e-01 3.41116759e-01 1.58883241e-01] [3.41116759e-01 1.58883241e-01 6.58883241e-01] [5.91116759e-01 9.11167588e-02 9.08883241e-01] [4.08883241e-01 4.08883241e-01 4.08883241e-01] [9.11167588e-02 9.08883241e-01 5.91116759e-01] [9.08883241e-01 5.91116759e-01 9.11167588e-02] [9.11167588e-02 5.91116759e-01 9.08883241e-01] [5.91116759e-01 9.08883241e-01 9.11167588e-02] [9.08883241e-01 9.11167588e-02 5.91116759e-01] [6.58883241e-01 1.58883241e-01 3.41116759e-01] [1.58883241e-01 3.41116759e-01 6.58883241e-01] [3.41116759e-01 6.58883241e-01 1.58883241e-01] [8.41116759e-01 3.41116759e-01 3.41116759e-01] [1.58883241e-01 1.58883241e-01 8.41116759e-01] [6.58883241e-01 8.41116759e-01 6.58883241e-01] [5.91116759e-01 5.91116759e-01 4.08883241e-01] [4.08883241e-01 9.08883241e-01 9.08883241e-01] [9.11167588e-02 4.08883241e-01 9.11167588e-02] [9.11167588e-02 9.11167588e-02 4.08883241e-01] [5.91116759e-01 4.08883241e-01 5.91116759e-01] [6.58883241e-01 6.58883241e-01 8.41116759e-01] [1.58883241e-01 8.41116759e-01 1.58883241e-01] [3.41116759e-01 8.41116759e-01 3.41116759e-01] [8.41116759e-01 1.58883241e-01 1.58883241e-01] [9.08883241e-01 4.08883241e-01 9.08883241e-01] [4.08883241e-01 5.91116759e-01 5.91116759e-01] [4.08883241e-01 9.11167588e-02 9.11167588e-02] [8.41116759e-01 6.58883241e-01 6.58883241e-01] [3.41116759e-01 3.41116759e-01 8.41116759e-01] [9.08883241e-01 9.08883241e-01 4.08883241e-01] [1.96074110e-01 6.09854689e-33 5.56940003e-33] [8.03925890e-01 5.00000000e-01 5.00000000e-01] [3.03925890e-01 5.00000000e-01 1.42596955e-33] [6.96074110e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 1.96074110e-01 0.00000000e+00] [5.00000000e-01 8.03925890e-01 5.00000000e-01] [1.34827572e-33 3.03925890e-01 5.00000000e-01] [5.00000000e-01 6.96074110e-01 0.00000000e+00] [3.21274887e-34 0.00000000e+00 1.96074110e-01] [5.00000000e-01 5.00000000e-01 8.03925890e-01] [5.00000000e-01 1.48708253e-32 3.03925890e-01] [0.00000000e+00 5.00000000e-01 6.96074110e-01] [7.50000000e-01 4.46074110e-01 7.50000000e-01] [2.50000000e-01 5.39258896e-02 2.50000000e-01] [2.50000000e-01 5.53925890e-01 7.50000000e-01] [7.50000000e-01 9.46074110e-01 2.50000000e-01] [9.46074110e-01 2.50000000e-01 7.50000000e-01] [5.53925890e-01 7.50000000e-01 2.50000000e-01] [5.39258896e-02 2.50000000e-01 2.50000000e-01] [4.46074110e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 5.53925890e-01] [2.50000000e-01 7.50000000e-01 9.46074110e-01] [7.50000000e-01 7.50000000e-01 4.46074110e-01] [2.50000000e-01 2.50000000e-01 5.39258896e-02] [9.46074110e-01 7.50000000e-01 2.50000000e-01] [5.53925890e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 9.46074110e-01 7.50000000e-01] [7.50000000e-01 5.53925890e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 9.46074110e-01] [2.50000000e-01 7.50000000e-01 5.53925890e-01] [0.00000000e+00 6.96074110e-01 5.00000000e-01] [5.00000000e-01 3.03925890e-01 0.00000000e+00] [3.03925890e-01 2.98774573e-33 5.00000000e-01] [6.96074110e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 6.96074110e-01] [1.00146581e-32 5.00000000e-01 3.03925890e-01] [1.96074110e-01 5.00000000e-01 5.00000000e-01] [8.03925890e-01 3.20694010e-34 3.17910618e-33] [8.28135729e-33 8.03925890e-01 3.66677885e-33] [5.00000000e-01 1.96074110e-01 5.00000000e-01] [5.39258896e-02 7.50000000e-01 7.50000000e-01] [4.46074110e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.39258896e-02] [2.50000000e-01 2.50000000e-01 4.46074110e-01] [2.50000000e-01 4.46074110e-01 2.50000000e-01] [7.50000000e-01 5.39258896e-02 7.50000000e-01] [5.00000000e-01 5.00000000e-01 1.96074110e-01] [7.31840635e-33 6.51871795e-33 8.03925890e-01]] cellpar = Cell([[11.345131119894459, 8.260377344478203e-34, 1.325072603649587e-32], [-1.9225516623470525e-32, 11.345131119894459, 1.2125813940306039e-17], [-1.3242331994291951e-32, 1.2125813940306022e-17, 11.345131119894459]]) forces = [[-1.49162173e-30 -1.11871630e-30 -1.49162173e-30] [-1.67807445e-30 7.45810867e-31 -3.72905434e-31] [ 5.87326058e-30 1.39839538e-30 -1.11871630e-30] [-7.40743664e-63 3.72905434e-30 9.32263584e-31] [ 2.61033803e-30 7.45810867e-31 -3.72905434e-31] [ 9.32263584e-31 2.79679075e-30 -3.16969619e-30] [ 5.53262428e-63 -2.23743260e-30 -1.49162173e-30] [ 7.45810867e-31 -1.11871630e-30 -2.23743260e-30] [ 1.86452717e-30 -7.45810867e-31 -3.72905434e-31] [ 2.42388532e-30 -5.59358150e-31 3.35614890e-30] [-9.32263584e-31 1.86452717e-31 -1.11871630e-30] [-6.71229780e-30 3.54260162e-30 -3.72905434e-31] [-3.72905434e-31 -3.72905434e-31 -2.23743260e-30] [-1.86452717e-30 -3.35614890e-30 -7.45810867e-31] [ 4.84777064e-30 4.47486520e-30 -5.59358150e-31] [ 4.92166678e-63 -1.49162173e-30 -2.05097988e-30] [ 4.50737181e-63 -1.11871630e-30 -2.23743260e-30] [-3.72905434e-31 -1.49162173e-30 -2.61033803e-30] [ 3.72905434e-31 2.61033803e-30 1.11871630e-30] [ 4.87179385e-63 1.49162173e-30 -6.33939237e-30] [ 1.67807445e-30 1.99282928e-48 1.86452717e-30] [ 7.45810867e-31 4.19518613e-31 3.72905434e-31] [-7.45810867e-31 -1.11871630e-30 -2.28404578e-30] [-7.45810867e-31 1.11871630e-30 -2.61033803e-30] [ 1.11871630e-30 1.49162173e-30 7.45810867e-31] [ 6.52584509e-31 -1.11871630e-30 1.11871630e-30] [-9.32263584e-32 -1.11871630e-30 -1.86452717e-30] [-7.78148368e-64 2.61033803e-30 -3.12308301e-30] [-7.45810867e-31 -7.45810867e-31 -1.49162173e-30] [-1.49162173e-30 3.72905434e-31 1.95775353e-30] [ 7.45810867e-31 -7.45810867e-31 2.23743260e-30] [-1.49162173e-30 -6.05971330e-31 -1.11871630e-30] [ 5.17744451e-10 5.17744451e-10 5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 -5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 -5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [-5.17744451e-10 5.17744451e-10 5.17744451e-10] [-5.17744451e-10 5.17744451e-10 5.17744451e-10] [ 5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [ 5.17744451e-10 5.17744451e-10 5.17744451e-10] [-5.17744451e-10 -5.17744451e-10 -5.17744451e-10] [-3.37476435e-10 3.72905434e-30 -7.83101410e-30] [ 3.37476435e-10 4.19518613e-30 -2.61033803e-30] [ 3.37476435e-10 1.67807445e-30 5.22067607e-30] [-3.37476435e-10 1.04413521e-29 -1.23058793e-29] [-1.49162173e-30 -3.37476435e-10 -3.58368254e-28] [ 4.28841249e-30 3.37476435e-10 3.62190535e-28] [ 2.61033803e-30 3.37476435e-10 3.44663979e-28] [-1.11871630e-30 -3.37476435e-10 -3.50630466e-28] [-2.23743260e-30 -3.53613710e-28 -3.37476435e-10] [ 6.15293965e-30 3.56969859e-28 3.37476435e-10] [ 4.47486520e-30 3.60698913e-28 3.37476435e-10] [ 1.11871630e-30 -3.56317274e-28 -3.37476435e-10] [-1.86452717e-30 -3.37476435e-10 -3.60745526e-28] [ 5.59358150e-30 3.37476435e-10 3.60512460e-28] [-5.22067607e-30 3.37476435e-10 3.61258271e-28] [-2.05097988e-30 -3.37476435e-10 -3.70208002e-28] [-3.37476435e-10 4.28841249e-30 -2.61033803e-30] [ 3.37476435e-10 1.25855584e-30 5.40712879e-30] [ 3.37476435e-10 -2.79679075e-30 -7.64456139e-30] [-3.37476435e-10 1.86452717e-30 4.84777064e-30] [-3.54260162e-30 3.50257561e-28 3.37476435e-10] [-9.32263584e-31 -3.61817629e-28 -3.37476435e-10] [-2.23743260e-30 -3.58088575e-28 -3.37476435e-10] [-3.30953572e-30 3.52494994e-28 3.37476435e-10] [-3.37476435e-10 -1.86452717e-30 -4.84777064e-30] [ 3.37476435e-10 -7.73778775e-30 2.79679075e-30] [-4.66131792e-30 -3.37476435e-10 -3.50071108e-28] [-1.95775353e-30 3.37476435e-10 3.63192718e-28] [-2.86671052e-30 -3.58531400e-28 -3.37476435e-10] [-2.42388532e-30 3.55105332e-28 3.37476435e-10] [ 3.72905434e-30 -3.37476435e-10 -3.50630466e-28] [-6.57245827e-30 3.37476435e-10 3.60675607e-28] [ 3.37476435e-10 -4.10195977e-30 1.49162173e-30] [-3.37476435e-10 2.30735237e-30 2.59868474e-30] [ 1.77130081e-30 -3.54359521e-28 -3.37476435e-10] [ 1.49162173e-30 3.59486970e-28 3.37476435e-10] [-3.37476435e-10 -2.45728174e-44 -1.11871630e-30] [ 3.37476435e-10 4.47486520e-30 1.86452717e-31] [-5.22067607e-30 3.37476435e-10 3.61631177e-28] [ 5.12744971e-30 -3.37476435e-10 -3.62563440e-28] [ 3.37476435e-10 3.72905434e-31 -3.35614890e-30] [-3.37476435e-10 -9.32263584e-32 -1.25622518e-29] [-1.95775353e-30 3.57342764e-28 3.37476435e-10] [-4.47486520e-30 -3.60326008e-28 -3.37476435e-10] [ 8.39037225e-31 -3.37476435e-10 -3.69835096e-28] [ 4.28841249e-30 3.37476435e-10 3.51003372e-28] [ 1.84122058e-30 -3.58344948e-28 -3.37476435e-10] [ 1.86452717e-30 3.57715670e-28 3.37476435e-10]] stress = [-5.82070893e-11 -5.82070893e-11 -5.82070893e-11 -1.09658085e-29 -2.55370162e-34 -3.15351600e-52] energy per atom = -5.778352751340563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0