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 16:23:30 -595.011643 4.746328 BFGS: 1 16:23:32 -601.764081 3.819422 BFGS: 2 16:23:33 -605.580360 3.946503 BFGS: 3 16:23:35 -607.828712 3.986738 BFGS: 4 16:23:36 -609.381790 3.991442 BFGS: 5 16:23:38 -610.555940 3.975685 BFGS: 6 16:23:40 -611.502313 3.947939 BFGS: 7 16:23:41 -612.303106 3.913842 BFGS: 8 16:23:42 -613.007955 3.876083 BFGS: 9 16:23:44 -613.647867 3.836286 BFGS: 10 16:23:46 -614.242849 3.795455 BFGS: 11 16:23:47 -614.806124 3.754217 BFGS: 12 16:23:49 -615.346612 3.712971 BFGS: 13 16:23:51 -615.870435 3.671970 BFGS: 14 16:23:53 -616.381860 3.631374 BFGS: 15 16:23:54 -616.883909 3.591283 BFGS: 16 16:23:56 -617.378796 3.552767 BFGS: 17 16:23:58 -617.868181 3.515865 BFGS: 18 16:23:59 -618.353232 3.479636 BFGS: 19 16:24:01 -618.834703 3.442064 BFGS: 20 16:24:02 -619.313202 3.405083 BFGS: 21 16:24:04 -619.789200 3.368684 BFGS: 22 16:24:05 -620.263048 3.332852 BFGS: 23 16:24:07 -620.735007 3.297567 BFGS: 24 16:24:08 -621.205273 3.262810 BFGS: 25 16:24:10 -621.673988 3.228559 BFGS: 26 16:24:11 -622.141425 3.196823 BFGS: 27 16:24:13 -622.607536 3.163562 BFGS: 28 16:24:14 -623.072331 3.130728 BFGS: 29 16:24:16 -623.535831 3.098297 BFGS: 30 16:24:17 -623.998041 3.066244 BFGS: 31 16:24:19 -624.458951 3.034544 BFGS: 32 16:24:20 -624.918541 3.003173 BFGS: 33 16:24:22 -625.376778 2.972106 BFGS: 34 16:24:23 -625.833624 2.941319 BFGS: 35 16:24:25 -626.289028 2.910786 BFGS: 36 16:24:26 -626.742937 2.880485 BFGS: 37 16:24:27 -627.195286 2.850390 BFGS: 38 16:24:29 -627.646008 2.820478 BFGS: 39 16:24:31 -628.095029 2.790726 BFGS: 40 16:24:32 -628.542267 2.761109 BFGS: 41 16:24:34 -628.987637 2.731606 BFGS: 42 16:24:35 -629.431050 2.702193 BFGS: 43 16:24:37 -629.872407 2.672847 BFGS: 44 16:24:39 -630.311610 2.643545 BFGS: 45 16:24:40 -630.748552 2.614265 BFGS: 46 16:24:42 -631.183123 2.584984 BFGS: 47 16:24:43 -631.615206 2.555681 BFGS: 48 16:24:45 -632.044684 2.526331 BFGS: 49 16:24:46 -632.471430 2.496915 BFGS: 50 16:24:48 -632.895316 2.467408 BFGS: 51 16:24:50 -633.316208 2.437790 BFGS: 52 16:24:51 -633.734137 2.410095 BFGS: 53 16:24:53 -634.148924 2.380214 BFGS: 54 16:24:54 -634.560311 2.350152 BFGS: 55 16:24:56 -634.968144 2.319889 BFGS: 56 16:24:57 -635.372266 2.289404 BFGS: 57 16:24:59 -635.772519 2.258673 BFGS: 58 16:25:00 -636.168738 2.227675 BFGS: 59 16:25:02 -636.560757 2.196389 BFGS: 60 16:25:03 -636.948406 2.164793 BFGS: 61 16:25:05 -637.331512 2.132866 BFGS: 62 16:25:06 -637.709899 2.100585 BFGS: 63 16:25:08 -638.083391 2.067930 BFGS: 64 16:25:09 -638.451806 2.034880 BFGS: 65 16:25:10 -638.815069 2.003482 BFGS: 66 16:25:12 -639.173145 1.969567 BFGS: 67 16:25:13 -639.525587 1.935194 BFGS: 68 16:25:14 -639.872495 1.902421 BFGS: 69 16:25:16 -640.213409 1.867063 BFGS: 70 16:25:17 -640.548279 1.837945 BFGS: 71 16:25:19 -640.877566 1.801586 BFGS: 72 16:25:20 -641.200346 1.764670 BFGS: 73 16:25:21 -641.516430 1.727178 BFGS: 74 16:25:23 -641.825628 1.689093 BFGS: 75 16:25:24 -642.127757 1.650397 BFGS: 76 16:25:26 -642.422633 1.611072 BFGS: 77 16:25:27 -642.710075 1.571101 BFGS: 78 16:25:29 -642.989906 1.530468 BFGS: 79 16:25:30 -643.261951 1.489157 BFGS: 80 16:25:32 -643.526240 1.449239 BFGS: 81 16:25:33 -643.782293 1.406493 BFGS: 82 16:25:35 -644.030074 1.363027 BFGS: 83 16:25:36 -644.269425 1.318827 BFGS: 84 16:25:38 -644.500190 1.273879 BFGS: 85 16:25:39 -644.722343 1.229215 BFGS: 86 16:25:40 -644.935683 1.182735 BFGS: 87 16:25:42 -645.140000 1.135469 BFGS: 88 16:25:43 -645.335156 1.087406 BFGS: 89 16:25:44 -645.521021 1.038535 BFGS: 90 16:25:46 -645.697640 0.990938 BFGS: 91 16:25:47 -645.864968 0.940406 BFGS: 92 16:25:48 -646.022630 0.889034 BFGS: 93 16:25:50 -646.170517 0.836813 BFGS: 94 16:25:51 -646.308527 0.783732 BFGS: 95 16:25:53 -646.436561 0.729780 BFGS: 96 16:25:54 -646.554550 0.675995 BFGS: 97 16:25:55 -646.662545 0.620292 BFGS: 98 16:25:57 -646.760310 0.563682 BFGS: 99 16:25:58 -646.847773 0.506152 BFGS: 100 16:25:59 -646.924868 0.447685 BFGS: 101 16:26:00 -646.991541 0.388262 BFGS: 102 16:26:02 -647.047750 0.327858 BFGS: 103 16:26:03 -647.093468 0.266439 BFGS: 104 16:26:04 -647.128692 0.203955 BFGS: 105 16:26:05 -647.153458 0.140319 BFGS: 106 16:26:06 -647.167883 0.075354 BFGS: 107 16:26:08 -647.172381 0.041887 BFGS: 108 16:26:09 -647.172973 0.040852 BFGS: 109 16:26:11 -647.175314 0.020620 BFGS: 110 16:26:12 -647.175443 0.012794 BFGS: 111 16:26:14 -647.175475 0.007808 BFGS: 112 16:26:15 -647.175494 0.003733 BFGS: 113 16:26:17 -647.175506 0.001083 BFGS: 114 16:26:18 -647.175508 0.000274 BFGS: 115 16:26:20 -647.175508 0.000053 BFGS: 116 16:26:21 -647.175508 0.000003 BFGS: 117 16:26:23 -647.175508 0.000000 BFGS: 118 16:26:24 -647.175508 0.000000 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