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 09:28:33 -595.011643 4.7463 BFGS: 1 09:28:33 -601.764081 3.8194 BFGS: 2 09:28:34 -605.580360 3.9465 BFGS: 3 09:28:34 -607.828712 3.9867 BFGS: 4 09:28:34 -609.381790 3.9914 BFGS: 5 09:28:34 -610.555940 3.9757 BFGS: 6 09:28:34 -611.502313 3.9479 BFGS: 7 09:28:34 -612.303106 3.9138 BFGS: 8 09:28:34 -613.007955 3.8761 BFGS: 9 09:28:34 -613.647867 3.8363 BFGS: 10 09:28:35 -614.242849 3.7955 BFGS: 11 09:28:35 -614.806124 3.7542 BFGS: 12 09:28:35 -615.346612 3.7130 BFGS: 13 09:28:35 -615.870435 3.6720 BFGS: 14 09:28:35 -616.381860 3.6314 BFGS: 15 09:28:35 -616.883909 3.5913 BFGS: 16 09:28:35 -617.378796 3.5528 BFGS: 17 09:28:35 -617.868181 3.5159 BFGS: 18 09:28:35 -618.353232 3.4796 BFGS: 19 09:28:36 -618.834703 3.4421 BFGS: 20 09:28:36 -619.313202 3.4051 BFGS: 21 09:28:36 -619.789200 3.3687 BFGS: 22 09:28:36 -620.263048 3.3329 BFGS: 23 09:28:36 -620.735007 3.2976 BFGS: 24 09:28:36 -621.205273 3.2628 BFGS: 25 09:28:37 -621.673988 3.2286 BFGS: 26 09:28:37 -622.141425 3.1968 BFGS: 27 09:28:37 -622.607536 3.1636 BFGS: 28 09:28:37 -623.072331 3.1307 BFGS: 29 09:28:37 -623.535831 3.0983 BFGS: 30 09:28:37 -623.998041 3.0662 BFGS: 31 09:28:37 -624.458951 3.0345 BFGS: 32 09:28:38 -624.918541 3.0032 BFGS: 33 09:28:38 -625.376778 2.9721 BFGS: 34 09:28:38 -625.833624 2.9413 BFGS: 35 09:28:38 -626.289028 2.9108 BFGS: 36 09:28:38 -626.742937 2.8805 BFGS: 37 09:28:38 -627.195286 2.8504 BFGS: 38 09:28:38 -627.646008 2.8205 BFGS: 39 09:28:39 -628.095029 2.7907 BFGS: 40 09:28:39 -628.542267 2.7611 BFGS: 41 09:28:39 -628.987637 2.7316 BFGS: 42 09:28:39 -629.431050 2.7022 BFGS: 43 09:28:39 -629.872407 2.6728 BFGS: 44 09:28:39 -630.311610 2.6435 BFGS: 45 09:28:40 -630.748552 2.6143 BFGS: 46 09:28:40 -631.183123 2.5850 BFGS: 47 09:28:40 -631.615206 2.5557 BFGS: 48 09:28:40 -632.044684 2.5263 BFGS: 49 09:28:40 -632.471430 2.4969 BFGS: 50 09:28:40 -632.895316 2.4674 BFGS: 51 09:28:40 -633.316208 2.4378 BFGS: 52 09:28:40 -633.734137 2.4101 BFGS: 53 09:28:40 -634.148924 2.3802 BFGS: 54 09:28:41 -634.560311 2.3502 BFGS: 55 09:28:41 -634.968144 2.3199 BFGS: 56 09:28:41 -635.372266 2.2894 BFGS: 57 09:28:41 -635.772519 2.2587 BFGS: 58 09:28:41 -636.168738 2.2277 BFGS: 59 09:28:41 -636.560757 2.1964 BFGS: 60 09:28:41 -636.948406 2.1648 BFGS: 61 09:28:41 -637.331512 2.1329 BFGS: 62 09:28:41 -637.709899 2.1006 BFGS: 63 09:28:42 -638.083391 2.0679 BFGS: 64 09:28:42 -638.451806 2.0349 BFGS: 65 09:28:42 -638.815069 2.0035 BFGS: 66 09:28:42 -639.173145 1.9696 BFGS: 67 09:28:42 -639.525587 1.9352 BFGS: 68 09:28:42 -639.872495 1.9024 BFGS: 69 09:28:42 -640.213409 1.8671 BFGS: 70 09:28:42 -640.548279 1.8379 BFGS: 71 09:28:42 -640.877566 1.8016 BFGS: 72 09:28:43 -641.200346 1.7647 BFGS: 73 09:28:43 -641.516430 1.7272 BFGS: 74 09:28:43 -641.825628 1.6891 BFGS: 75 09:28:43 -642.127757 1.6504 BFGS: 76 09:28:43 -642.422633 1.6111 BFGS: 77 09:28:43 -642.710075 1.5711 BFGS: 78 09:28:43 -642.989906 1.5305 BFGS: 79 09:28:43 -643.261951 1.4892 BFGS: 80 09:28:43 -643.526240 1.4492 BFGS: 81 09:28:44 -643.782293 1.4065 BFGS: 82 09:28:44 -644.030074 1.3630 BFGS: 83 09:28:44 -644.269425 1.3188 BFGS: 84 09:28:44 -644.500190 1.2739 BFGS: 85 09:28:44 -644.722343 1.2292 BFGS: 86 09:28:44 -644.935683 1.1827 BFGS: 87 09:28:44 -645.140000 1.1355 BFGS: 88 09:28:44 -645.335156 1.0874 BFGS: 89 09:28:44 -645.521021 1.0385 BFGS: 90 09:28:45 -645.697640 0.9909 BFGS: 91 09:28:45 -645.864968 0.9404 BFGS: 92 09:28:45 -646.022630 0.8890 BFGS: 93 09:28:45 -646.170517 0.8368 BFGS: 94 09:28:45 -646.308527 0.7837 BFGS: 95 09:28:45 -646.436561 0.7298 BFGS: 96 09:28:45 -646.554550 0.6760 BFGS: 97 09:28:45 -646.662545 0.6203 BFGS: 98 09:28:45 -646.760310 0.5637 BFGS: 99 09:28:45 -646.847773 0.5062 BFGS: 100 09:28:46 -646.924868 0.4477 BFGS: 101 09:28:46 -646.991541 0.3883 BFGS: 102 09:28:46 -647.047750 0.3279 BFGS: 103 09:28:46 -647.093468 0.2664 BFGS: 104 09:28:46 -647.128692 0.2040 BFGS: 105 09:28:46 -647.153458 0.1403 BFGS: 106 09:28:46 -647.167883 0.0754 BFGS: 107 09:28:46 -647.172381 0.0419 BFGS: 108 09:28:46 -647.172973 0.0409 BFGS: 109 09:28:47 -647.175314 0.0206 BFGS: 110 09:28:47 -647.175443 0.0128 BFGS: 111 09:28:47 -647.175475 0.0078 BFGS: 112 09:28:47 -647.175494 0.0037 BFGS: 113 09:28:47 -647.175506 0.0011 BFGS: 114 09:28:47 -647.175508 0.0003 BFGS: 115 09:28:47 -647.175508 0.0001 BFGS: 116 09:28:47 -647.175508 0.0000 BFGS: 117 09:28:47 -647.175508 0.0000 BFGS: 118 09:28:48 -647.175508 0.0000 Minimization converged after 118 steps. Maximum force component: 5.177544233787204e-10 eV/Angstrom Maximum stress component: 5.820525675077414e-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 0.00000000e+00 0.00000000e+00] [8.03925890e-01 5.00000000e-01 5.00000000e-01] [3.03925890e-01 5.00000000e-01 1.89280482e-32] [6.96074110e-01 3.44609308e-33 5.00000000e-01] [0.00000000e+00 1.96074110e-01 0.00000000e+00] [5.00000000e-01 8.03925890e-01 5.00000000e-01] [0.00000000e+00 3.03925890e-01 5.00000000e-01] [5.00000000e-01 6.96074110e-01 2.56335003e-33] [1.83494675e-32 0.00000000e+00 1.96074110e-01] [5.00000000e-01 5.00000000e-01 8.03925890e-01] [5.00000000e-01 1.34533437e-32 3.03925890e-01] [1.58759618e-32 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 1.36655415e-33] [3.03925890e-01 0.00000000e+00 5.00000000e-01] [6.96074110e-01 5.00000000e-01 2.50732979e-32] [5.00000000e-01 0.00000000e+00 6.96074110e-01] [0.00000000e+00 5.00000000e-01 3.03925890e-01] [1.96074110e-01 5.00000000e-01 5.00000000e-01] [8.03925890e-01 0.00000000e+00 8.93390825e-33] [8.44610671e-33 8.03925890e-01 8.82743056e-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] [1.44183659e-32 9.25182626e-33 8.03925890e-01]] cellpar = Cell([[11.34513111989446, -8.144994365772922e-32, -6.135794094623873e-32], [-1.7731620015462792e-32, 11.34513111989446, -2.005989360710164e-18], [-7.294698992098385e-32, -2.005989360710195e-18, 11.34513111989446]]) forces = [[-2.14420624e-30 -1.11871630e-30 -7.45810867e-31] [ 1.86452717e-30 1.64838186e-50 -9.32263584e-32] [ 6.94536370e-30 -7.58255654e-49 4.28841249e-30] [ 1.30516902e-30 -1.11871630e-30 5.22067607e-30] [ 4.00873341e-30 -2.14420624e-30 -4.19518613e-31] [ 4.10195977e-30 -2.79679075e-30 2.98324347e-30] [-4.47486520e-30 -7.45810867e-31 -5.59358150e-31] [-2.42388532e-30 -1.54988821e-30 8.39037225e-31] [-2.23743260e-30 -2.79679075e-30 2.23743260e-30] [-2.61033803e-30 -2.61033803e-30 -5.22067607e-30] [ 1.30516902e-30 -5.22067607e-30 1.11871630e-30] [-6.71229780e-30 -2.61033803e-30 -8.20391954e-30] [-1.86452717e-30 -2.05097988e-30 9.32263584e-31] [-3.63582798e-30 2.28404578e-30 3.96212023e-31] [ 2.42388532e-30 1.11871630e-30 2.05097988e-30] [-3.35614890e-30 -2.23743260e-30 1.49162173e-30] [-4.28841249e-30 2.61033803e-30 -3.35614890e-30] [ 7.45810867e-31 2.98324347e-30 -3.72905434e-31] [-6.33939237e-30 4.47486520e-30 -1.45433119e-29] [ 3.54260162e-30 2.42388532e-30 -2.23743260e-30] [ 1.86452717e-30 -3.54260162e-30 1.67807445e-30] [ 3.35614890e-30 -7.45810867e-31 9.69554127e-30] [ 1.86452717e-30 -2.23743260e-30 -1.04413521e-29] [-2.42388532e-30 1.11871630e-30 -3.72905434e-31] [ 1.11871630e-30 -2.98324347e-30 2.61033803e-30] [ 2.98324347e-30 -4.84777064e-30 -3.72905434e-31] [ 1.49162173e-30 6.59352743e-50 -3.72905434e-31] [ 7.45810867e-30 3.72905434e-30 1.39839538e-29] [-3.16969619e-30 1.86452717e-30 -2.42388532e-30] [-3.16969619e-30 1.86452717e-31 1.30516902e-29] [ 5.59358150e-30 8.01746682e-30 -2.23743260e-30] [-2.61033803e-30 2.23743260e-30 -3.95611646e-49] [ 5.17754423e-10 5.17754423e-10 5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 -5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 -5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [-5.17754423e-10 5.17754423e-10 5.17754423e-10] [-5.17754423e-10 5.17754423e-10 5.17754423e-10] [ 5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [ 5.17754423e-10 5.17754423e-10 5.17754423e-10] [-5.17754423e-10 -5.17754423e-10 -5.17754423e-10] [-3.37488663e-10 1.86452717e-31 5.68680786e-30] [ 3.37488663e-10 -1.49162173e-30 -6.15293965e-30] [ 3.37488663e-10 -1.11871630e-30 5.87326058e-30] [-3.37488663e-10 -4.66131792e-31 -2.23743260e-30] [ 1.86452717e-30 -3.37488663e-10 5.30539866e-29] [ 2.98324347e-30 3.37488663e-10 -6.24698488e-29] [ 2.79679075e-31 3.37488663e-10 -5.36133448e-29] [ 4.84777064e-30 -3.37488663e-10 6.62921295e-29] [ 4.75454428e-30 6.48005078e-29 -3.37488663e-10] [-2.23743260e-30 -5.78085309e-29 3.37488663e-10] [ 1.67807445e-30 -6.01391899e-29 3.37488663e-10] [-8.39037225e-31 5.87407945e-29 -3.37488663e-10] [ 1.11871630e-30 -3.37488663e-10 5.42426227e-29] [-4.10195977e-30 3.37488663e-10 -6.19104907e-29] [-5.61688809e-30 3.37488663e-10 -5.79600237e-29] [-7.45810867e-31 -3.37488663e-10 5.22149494e-29] [-3.37488663e-10 2.23743260e-30 -1.72468763e-30] [ 3.37488663e-10 2.09759306e-30 -8.57682497e-30] [ 3.37488663e-10 2.23743260e-30 -8.57682497e-30] [-3.37488663e-10 -9.06043671e-31 -4.62635803e-30] [ 1.49162173e-30 -6.15375852e-29 3.37488663e-10] [ 3.26292254e-31 6.14793188e-29 -3.37488663e-10] [-2.23743260e-30 5.80882100e-29 -3.37488663e-10] [-2.07428647e-30 -6.37750178e-29 3.37488663e-10] [-3.37488663e-10 -2.09759306e-30 -1.49162173e-30] [ 3.37488663e-10 -2.61033803e-30 1.81791399e-30] [-1.65476786e-30 -3.37488663e-10 6.31515666e-29] [-3.72905434e-30 3.37488663e-10 -6.11646798e-29] [-2.23743260e-30 5.89272472e-29 -3.37488663e-10] [ 5.91987376e-30 -6.15841984e-29 3.37488663e-10] [ 3.16969619e-30 -3.37488663e-10 5.79017573e-29] [-2.89001711e-30 3.37488663e-10 -6.20969434e-29] [ 3.37488663e-10 -3.72905434e-31 3.35614890e-30] [-3.37488663e-10 1.95775353e-30 1.30516902e-30] [ 2.79679075e-30 6.02324162e-29 -3.37488663e-10] [-7.45810867e-31 -6.04188689e-29 3.37488663e-10] [-3.37488663e-10 5.59358150e-31 7.08520324e-30] [ 3.37488663e-10 1.86452717e-31 1.39839538e-30] [-5.59358150e-31 3.37488663e-10 -6.19104907e-29] [ 1.49162173e-30 -3.37488663e-10 5.61304564e-29] [ 3.37488663e-10 2.49089176e-30 1.06627647e-30] [-3.37488663e-10 7.45810867e-31 3.72905434e-31] [ 5.96648694e-30 -6.17706511e-29 3.37488663e-10] [-1.58484809e-30 6.00459635e-29 -3.37488663e-10] [-9.20610289e-31 -3.37488663e-10 6.45208287e-29] [-2.23743260e-30 3.37488663e-10 -5.97196712e-29] [-1.49162173e-30 5.70627200e-29 -3.37488663e-10] [ 1.77130081e-30 -5.92069263e-29 3.37488663e-10]] stress = [-5.82052568e-11 -5.82052568e-11 -5.82052568e-11 1.66969411e-27 -2.55370162e-34 3.90035112e-50] energy per atom = -5.778352751340521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0