element(s): ['Al', 'Mn'] AFLOW prototype label: A19B4_cP138_200_efh2j2k2l_jk Parameter names: ['a', 'x1', 'x2', 'x3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7043', '0.63846179', '0.69830793', '0.88196853', '0.8310267', '0.89487179', '0.67897988', '0.59676272', '0.67223165', '0.795517', '0.67168773', '0.60483093', '0.87519386', '0.89024418', '0.8252257', '0.70431892', '0.88194303', '0.814314', '0.30001008', '0.6110988', '0.68580647', '0.19378953'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn'] representative atom coordinates = [[0.63846179 0. 0. ] [0.69830793 0. 0.5 ] [0.88196853 0.5 0.5 ] [0. 0.8310267 0.89487179] [0. 0.67897988 0.59676272] [0.5 0.67168773 0.60483093] [0.5 0.87519386 0.89024418] [0.88194303 0.814314 0.30001008] [0.6110988 0.68580647 0.19378953] [0. 0.67223165 0.795517 ] [0.5 0.8252257 0.70431892]] spacegroup = 200 cell = [[12.7043, 0, 0], [0, 12.7043, 0], [0, 0, 12.7043]] ========================================= Step Time Energy fmax BFGS: 0 13:47:33 -665.614640 0.6401 BFGS: 1 13:47:34 -665.808504 0.5205 BFGS: 2 13:47:34 -666.401478 0.1882 BFGS: 3 13:47:35 -666.434150 0.1775 BFGS: 4 13:47:35 -666.457591 0.1638 BFGS: 5 13:47:35 -666.481636 0.1340 BFGS: 6 13:47:36 -666.493501 0.1329 BFGS: 7 13:47:36 -666.500708 0.1304 BFGS: 8 13:47:37 -666.507454 0.1264 BFGS: 9 13:47:37 -666.514041 0.1211 BFGS: 10 13:47:38 -666.518484 0.1169 BFGS: 11 13:47:38 -666.521873 0.1139 BFGS: 12 13:47:38 -666.526045 0.1104 BFGS: 13 13:47:39 -666.531673 0.1052 BFGS: 14 13:47:40 -666.537731 0.0986 BFGS: 15 13:47:42 -666.543146 0.0916 BFGS: 16 13:47:43 -666.548407 0.0841 BFGS: 17 13:47:44 -666.555020 0.0737 BFGS: 18 13:47:44 -666.563025 0.0907 BFGS: 19 13:47:45 -666.570363 0.0769 BFGS: 20 13:47:46 -666.575833 0.0600 BFGS: 21 13:47:46 -666.580314 0.0593 BFGS: 22 13:47:47 -666.584354 0.0454 BFGS: 23 13:47:48 -666.587592 0.0497 BFGS: 24 13:47:49 -666.590053 0.0378 BFGS: 25 13:47:50 -666.592093 0.0295 BFGS: 26 13:47:50 -666.593731 0.0239 BFGS: 27 13:47:51 -666.594701 0.0233 BFGS: 28 13:47:51 -666.595156 0.0179 BFGS: 29 13:47:52 -666.595441 0.0131 BFGS: 30 13:47:52 -666.595690 0.0125 BFGS: 31 13:47:53 -666.595853 0.0078 BFGS: 32 13:47:55 -666.595935 0.0065 BFGS: 33 13:47:56 -666.595993 0.0056 BFGS: 34 13:47:57 -666.596061 0.0078 BFGS: 35 13:47:58 -666.596118 0.0067 BFGS: 36 13:48:00 -666.596146 0.0034 BFGS: 37 13:48:01 -666.596156 0.0020 BFGS: 38 13:48:01 -666.596162 0.0017 BFGS: 39 13:48:02 -666.596168 0.0019 BFGS: 40 13:48:03 -666.596172 0.0014 BFGS: 41 13:48:03 -666.596174 0.0011 BFGS: 42 13:48:04 -666.596176 0.0008 BFGS: 43 13:48:04 -666.596176 0.0004 BFGS: 44 13:48:05 -666.596176 0.0004 BFGS: 45 13:48:05 -666.596176 0.0003 BFGS: 46 13:48:06 -666.596176 0.0003 BFGS: 47 13:48:06 -666.596176 0.0002 BFGS: 48 13:48:07 -666.596177 0.0001 BFGS: 49 13:48:07 -666.596177 0.0001 BFGS: 50 13:48:08 -666.596177 0.0001 BFGS: 51 13:48:08 -666.596177 0.0001 BFGS: 52 13:48:09 -666.596177 0.0001 BFGS: 53 13:48:09 -666.596177 0.0001 BFGS: 54 13:48:10 -666.596177 0.0001 BFGS: 55 13:48:10 -666.596177 0.0001 BFGS: 56 13:48:11 -666.596177 0.0001 BFGS: 57 13:48:11 -666.596177 0.0000 BFGS: 58 13:48:12 -666.596177 0.0000 BFGS: 59 13:48:13 -666.596177 0.0000 BFGS: 60 13:48:13 -666.596177 0.0000 BFGS: 61 13:48:14 -666.596177 0.0000 BFGS: 62 13:48:14 -666.596177 0.0000 BFGS: 63 13:48:15 -666.596177 0.0000 BFGS: 64 13:48:16 -666.596177 0.0000 BFGS: 65 13:48:16 -666.596177 0.0000 BFGS: 66 13:48:16 -666.596177 0.0000 BFGS: 67 13:48:16 -666.596177 0.0000 BFGS: 68 13:48:16 -666.596177 0.0000 BFGS: 69 13:48:16 -666.596177 0.0000 BFGS: 70 13:48:16 -666.596177 0.0000 BFGS: 71 13:48:17 -666.596177 0.0000 BFGS: 72 13:48:17 -666.596177 0.0000 BFGS: 73 13:48:17 -666.596177 0.0000 BFGS: 74 13:48:18 -666.596177 0.0000 BFGS: 75 13:48:18 -666.596177 0.0000 BFGS: 76 13:48:19 -666.596177 0.0000 BFGS: 77 13:48:20 -666.596177 0.0000 BFGS: 78 13:48:20 -666.596177 0.0000 BFGS: 79 13:48:21 -666.596177 0.0000 BFGS: 80 13:48:22 -666.596177 0.0000 BFGS: 81 13:48:23 -666.596177 0.0000 BFGS: 82 13:48:23 -666.596177 0.0000 BFGS: 83 13:48:24 -666.596177 0.0000 BFGS: 84 13:48:25 -666.596177 0.0000 BFGS: 85 13:48:26 -666.596177 0.0000 BFGS: 86 13:48:27 -666.596177 0.0000 BFGS: 87 13:48:27 -666.596177 0.0000 BFGS: 88 13:48:28 -666.596177 0.0000 BFGS: 89 13:48:28 -666.596177 0.0000 BFGS: 90 13:48:29 -666.596177 0.0000 BFGS: 91 13:48:30 -666.596177 0.0000 BFGS: 92 13:48:30 -666.596177 0.0000 BFGS: 93 13:48:31 -666.596177 0.0000 BFGS: 94 13:48:32 -666.596177 0.0000 BFGS: 95 13:48:32 -666.596177 0.0000 BFGS: 96 13:48:33 -666.596177 0.0000 BFGS: 97 13:48:35 -666.596177 0.0000 BFGS: 98 13:48:35 -666.596177 0.0000 BFGS: 99 13:48:36 -666.596177 0.0000 BFGS: 100 13:48:37 -666.596177 0.0000 BFGS: 101 13:48:38 -666.596177 0.0000 BFGS: 102 13:48:39 -666.596177 0.0000 BFGS: 103 13:48:40 -666.596177 0.0000 BFGS: 104 13:48:40 -666.596177 0.0000 BFGS: 105 13:48:40 -666.596177 0.0000 BFGS: 106 13:48:40 -666.596177 0.0000 BFGS: 107 13:48:40 -666.596177 0.0000 BFGS: 108 13:48:40 -666.596177 0.0000 BFGS: 109 13:48:41 -666.596177 0.0000 BFGS: 110 13:48:41 -666.596177 0.0000 BFGS: 111 13:48:41 -666.596177 0.0000 BFGS: 112 13:48:42 -666.596177 0.0000 BFGS: 113 13:48:42 -666.596177 0.0000 BFGS: 114 13:48:42 -666.596177 0.0000 BFGS: 115 13:48:42 -666.596177 0.0000 BFGS: 116 13:48:42 -666.596177 0.0000 BFGS: 117 13:48:42 -666.596177 0.0000 BFGS: 118 13:48:42 -666.596177 0.0000 BFGS: 119 13:48:42 -666.596177 0.0000 BFGS: 120 13:48:42 -666.596177 0.0000 BFGS: 121 13:48:43 -666.596177 0.0000 BFGS: 122 13:48:43 -666.596177 0.0000 BFGS: 123 13:48:43 -666.596177 0.0000 BFGS: 124 13:48:43 -666.596177 0.0000 BFGS: 125 13:48:43 -666.596177 0.0000 BFGS: 126 13:48:43 -666.596177 0.0000 BFGS: 127 13:48:43 -666.596177 0.0000 BFGS: 128 13:48:43 -666.596177 0.0000 BFGS: 129 13:48:44 -666.596177 0.0000 BFGS: 130 13:48:44 -666.596177 0.0000 BFGS: 131 13:48:44 -666.596177 0.0000 BFGS: 132 13:48:44 -666.596177 0.0000 BFGS: 133 13:48:44 -666.596177 0.0000 BFGS: 134 13:48:44 -666.596177 0.0000 BFGS: 135 13:48:45 -666.596177 0.0000 BFGS: 136 13:48:45 -666.596177 0.0000 BFGS: 137 13:48:45 -666.596177 0.0000 BFGS: 138 13:48:45 -666.596177 0.0000 BFGS: 139 13:48:46 -666.596177 0.0000 BFGS: 140 13:48:46 -666.596177 0.0000 BFGS: 141 13:48:46 -666.596177 0.0000 BFGS: 142 13:48:47 -666.596177 0.0000 BFGS: 143 13:48:48 -666.596177 0.0000 BFGS: 144 13:48:48 -666.596177 0.0000 BFGS: 145 13:48:49 -666.596177 0.0000 BFGS: 146 13:48:49 -666.596177 0.0000 BFGS: 147 13:48:49 -666.596177 0.0000 BFGS: 148 13:48:49 -666.596177 0.0000 BFGS: 149 13:48:50 -666.596177 0.0000 BFGS: 150 13:48:50 -666.596177 0.0000 BFGS: 151 13:48:50 -666.596177 0.0000 BFGS: 152 13:48:50 -666.596177 0.0000 BFGS: 153 13:48:50 -666.596177 0.0000 BFGS: 154 13:48:50 -666.596177 0.0000 BFGS: 155 13:48:50 -666.596177 0.0000 BFGS: 156 13:48:50 -666.596177 0.0000 Minimization converged after 156 steps. Maximum force component: 9.668956657522732e-09 eV/Angstrom Maximum stress component: 1.101298069514501e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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 = [[6.40611304e-01 0.00000000e+00 0.00000000e+00] [3.59388696e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 6.40611304e-01 0.00000000e+00] [2.41583249e-35 3.59388696e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 6.40611304e-01] [0.00000000e+00 2.51003511e-35 3.59388696e-01] [6.97350133e-01 0.00000000e+00 5.00000000e-01] [3.02649867e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 6.97350133e-01 0.00000000e+00] [5.00000000e-01 3.02649867e-01 2.79582767e-37] [0.00000000e+00 5.00000000e-01 6.97350133e-01] [6.13273391e-37 5.00000000e-01 3.02649867e-01] [8.76913667e-01 5.00000000e-01 5.00000000e-01] [1.23086333e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.76913667e-01 5.00000000e-01] [5.00000000e-01 1.23086333e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.76913667e-01] [5.00000000e-01 5.00000000e-01 1.23086333e-01] [9.28686705e-37 8.28408479e-01 8.90906743e-01] [0.00000000e+00 1.71591521e-01 8.90906743e-01] [1.36007735e-36 8.28408479e-01 1.09093257e-01] [5.82792488e-37 1.71591521e-01 1.09093257e-01] [8.90906743e-01 1.64168681e-37 8.28408479e-01] [8.90906743e-01 0.00000000e+00 1.71591521e-01] [1.09093257e-01 0.00000000e+00 8.28408479e-01] [1.09093257e-01 7.24184406e-37 1.71591521e-01] [8.28408479e-01 8.90906743e-01 0.00000000e+00] [1.71591521e-01 8.90906743e-01 2.04939947e-37] [8.28408479e-01 1.09093257e-01 0.00000000e+00] [1.71591521e-01 1.09093257e-01 0.00000000e+00] [4.57338996e-37 6.77300961e-01 5.98980002e-01] [0.00000000e+00 3.22699039e-01 5.98980002e-01] [0.00000000e+00 6.77300961e-01 4.01019998e-01] [0.00000000e+00 3.22699039e-01 4.01019998e-01] [5.98980002e-01 6.64863172e-37 6.77300961e-01] [5.98980002e-01 0.00000000e+00 3.22699039e-01] [4.01019998e-01 0.00000000e+00 6.77300961e-01] [4.01019998e-01 0.00000000e+00 3.22699039e-01] [6.77300961e-01 5.98980002e-01 6.27779414e-37] [3.22699039e-01 5.98980002e-01 0.00000000e+00] [6.77300961e-01 4.01019998e-01 0.00000000e+00] [3.22699039e-01 4.01019998e-01 0.00000000e+00] [5.00000000e-01 6.73424307e-01 6.07166439e-01] [5.00000000e-01 3.26575693e-01 6.07166439e-01] [5.00000000e-01 6.73424307e-01 3.92833561e-01] [5.00000000e-01 3.26575693e-01 3.92833561e-01] [6.07166439e-01 5.00000000e-01 6.73424307e-01] [6.07166439e-01 5.00000000e-01 3.26575693e-01] [3.92833561e-01 5.00000000e-01 6.73424307e-01] [3.92833561e-01 5.00000000e-01 3.26575693e-01] [6.73424307e-01 6.07166439e-01 5.00000000e-01] [3.26575693e-01 6.07166439e-01 5.00000000e-01] [6.73424307e-01 3.92833561e-01 5.00000000e-01] [3.26575693e-01 3.92833561e-01 5.00000000e-01] [5.00000000e-01 8.75458263e-01 8.90601803e-01] [5.00000000e-01 1.24541737e-01 8.90601803e-01] [5.00000000e-01 8.75458263e-01 1.09398197e-01] [5.00000000e-01 1.24541737e-01 1.09398197e-01] [8.90601803e-01 5.00000000e-01 8.75458263e-01] [8.90601803e-01 5.00000000e-01 1.24541737e-01] [1.09398197e-01 5.00000000e-01 8.75458263e-01] [1.09398197e-01 5.00000000e-01 1.24541737e-01] [8.75458263e-01 8.90601803e-01 5.00000000e-01] [1.24541737e-01 8.90601803e-01 5.00000000e-01] [8.75458263e-01 1.09398197e-01 5.00000000e-01] [1.24541737e-01 1.09398197e-01 5.00000000e-01] [8.82473482e-01 8.17316954e-01 2.98677428e-01] [1.17526518e-01 1.82683046e-01 2.98677428e-01] [1.17526518e-01 8.17316954e-01 7.01322572e-01] [8.82473482e-01 1.82683046e-01 7.01322572e-01] [2.98677428e-01 8.82473482e-01 8.17316954e-01] [2.98677428e-01 1.17526518e-01 1.82683046e-01] [7.01322572e-01 1.17526518e-01 8.17316954e-01] [7.01322572e-01 8.82473482e-01 1.82683046e-01] [8.17316954e-01 2.98677428e-01 8.82473482e-01] [1.82683046e-01 2.98677428e-01 1.17526518e-01] [8.17316954e-01 7.01322572e-01 1.17526518e-01] [1.82683046e-01 7.01322572e-01 8.82473482e-01] [1.17526518e-01 1.82683046e-01 7.01322572e-01] [8.82473482e-01 8.17316954e-01 7.01322572e-01] [8.82473482e-01 1.82683046e-01 2.98677428e-01] [1.17526518e-01 8.17316954e-01 2.98677428e-01] [7.01322572e-01 1.17526518e-01 1.82683046e-01] [7.01322572e-01 8.82473482e-01 8.17316954e-01] [2.98677428e-01 8.82473482e-01 1.82683046e-01] [2.98677428e-01 1.17526518e-01 8.17316954e-01] [1.82683046e-01 7.01322572e-01 1.17526518e-01] [8.17316954e-01 7.01322572e-01 8.82473482e-01] [1.82683046e-01 2.98677428e-01 8.82473482e-01] [8.17316954e-01 2.98677428e-01 1.17526518e-01] [6.14057218e-01 6.85431095e-01 1.94642726e-01] [3.85942782e-01 3.14568905e-01 1.94642726e-01] [3.85942782e-01 6.85431095e-01 8.05357274e-01] [6.14057218e-01 3.14568905e-01 8.05357274e-01] [1.94642726e-01 6.14057218e-01 6.85431095e-01] [1.94642726e-01 3.85942782e-01 3.14568905e-01] [8.05357274e-01 3.85942782e-01 6.85431095e-01] [8.05357274e-01 6.14057218e-01 3.14568905e-01] [6.85431095e-01 1.94642726e-01 6.14057218e-01] [3.14568905e-01 1.94642726e-01 3.85942782e-01] [6.85431095e-01 8.05357274e-01 3.85942782e-01] [3.14568905e-01 8.05357274e-01 6.14057218e-01] [3.85942782e-01 3.14568905e-01 8.05357274e-01] [6.14057218e-01 6.85431095e-01 8.05357274e-01] [6.14057218e-01 3.14568905e-01 1.94642726e-01] [3.85942782e-01 6.85431095e-01 1.94642726e-01] [8.05357274e-01 3.85942782e-01 3.14568905e-01] [8.05357274e-01 6.14057218e-01 6.85431095e-01] [1.94642726e-01 6.14057218e-01 3.14568905e-01] [1.94642726e-01 3.85942782e-01 6.85431095e-01] [3.14568905e-01 8.05357274e-01 3.85942782e-01] [6.85431095e-01 8.05357274e-01 6.14057218e-01] [3.14568905e-01 1.94642726e-01 6.14057218e-01] [6.85431095e-01 1.94642726e-01 3.85942782e-01] [5.65355226e-37 6.66919077e-01 7.97051974e-01] [0.00000000e+00 3.33080923e-01 7.97051974e-01] [0.00000000e+00 6.66919077e-01 2.02948026e-01] [0.00000000e+00 3.33080923e-01 2.02948026e-01] [7.97051974e-01 1.22190633e-36 6.66919077e-01] [7.97051974e-01 0.00000000e+00 3.33080923e-01] [2.02948026e-01 0.00000000e+00 6.66919077e-01] [2.02948026e-01 0.00000000e+00 3.33080923e-01] [6.66919077e-01 7.97051974e-01 7.45616087e-37] [3.33080923e-01 7.97051974e-01 0.00000000e+00] [6.66919077e-01 2.02948026e-01 0.00000000e+00] [3.33080923e-01 2.02948026e-01 0.00000000e+00] [5.00000000e-01 8.28223492e-01 7.04967509e-01] [5.00000000e-01 1.71776508e-01 7.04967509e-01] [5.00000000e-01 8.28223492e-01 2.95032491e-01] [5.00000000e-01 1.71776508e-01 2.95032491e-01] [7.04967509e-01 5.00000000e-01 8.28223492e-01] [7.04967509e-01 5.00000000e-01 1.71776508e-01] [2.95032491e-01 5.00000000e-01 8.28223492e-01] [2.95032491e-01 5.00000000e-01 1.71776508e-01] [8.28223492e-01 7.04967509e-01 5.00000000e-01] [1.71776508e-01 7.04967509e-01 5.00000000e-01] [8.28223492e-01 2.95032491e-01 5.00000000e-01] [1.71776508e-01 2.95032491e-01 5.00000000e-01]] cellpar = Cell([[12.660262680395807, 2.609231193473131e-37, 0.0], [-2.7850003072912745e-37, 12.660262680395807, 0.0], [0.0, 0.0, 12.660262680395807]]) forces = [[-4.25376302e-09 -8.76684112e-47 -4.16132762e-31] [ 4.25376302e-09 8.76684112e-47 2.08066381e-31] [-4.16132762e-31 -4.25376302e-09 0.00000000e+00] [ 2.08066381e-31 4.25376302e-09 0.00000000e+00] [ 9.15407443e-69 -4.16132762e-31 -4.25376302e-09] [-4.57703722e-69 2.08066381e-31 4.25376302e-09] [-9.36955768e-10 -1.93102961e-47 0.00000000e+00] [ 9.36955768e-10 1.93102961e-47 0.00000000e+00] [ 2.06111213e-47 -9.36955768e-10 0.00000000e+00] [-2.06111213e-47 9.36955768e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -9.36955768e-10] [ 0.00000000e+00 0.00000000e+00 9.36955768e-10] [-9.66895666e-09 -1.99273459e-46 0.00000000e+00] [ 9.66895666e-09 1.99273459e-46 0.00000000e+00] [ 2.12697382e-46 -9.66895666e-09 0.00000000e+00] [-2.12697382e-46 9.66895666e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -9.66895666e-09] [ 0.00000000e+00 0.00000000e+00 9.66895666e-09] [ 6.15301532e-47 -2.79708372e-09 -1.64233532e-09] [-6.15301532e-47 2.79708372e-09 -1.64233532e-09] [ 6.15301532e-47 -2.79708372e-09 1.64233532e-09] [-6.15301532e-47 2.79708372e-09 1.64233532e-09] [-1.64233532e-09 -3.38478959e-47 -2.79708372e-09] [-1.64233532e-09 -3.38478959e-47 2.79708372e-09] [ 1.64233532e-09 3.38478959e-47 -2.79708372e-09] [ 1.64233532e-09 3.38478959e-47 2.79708372e-09] [-2.79708372e-09 -1.64233532e-09 0.00000000e+00] [ 2.79708372e-09 -1.64233532e-09 0.00000000e+00] [-2.79708372e-09 1.64233532e-09 0.00000000e+00] [ 2.79708372e-09 1.64233532e-09 0.00000000e+00] [ 1.61999072e-46 -7.36427499e-09 -6.05077115e-10] [-1.61999072e-46 7.36427499e-09 -6.05077115e-10] [ 1.61999072e-46 -7.36427499e-09 6.05077115e-10] [-1.61999072e-46 7.36427499e-09 6.05077115e-10] [-6.05077115e-10 -1.24704054e-47 -7.36427499e-09] [-6.05077115e-10 -1.24704054e-47 7.36427499e-09] [ 6.05077115e-10 1.24704054e-47 -7.36427499e-09] [ 6.05077115e-10 1.24704054e-47 7.36427499e-09] [-7.36427499e-09 -6.05077115e-10 0.00000000e+00] [ 7.36427499e-09 -6.05077115e-10 0.00000000e+00] [-7.36427499e-09 6.05077115e-10 0.00000000e+00] [ 7.36427499e-09 6.05077115e-10 0.00000000e+00] [-1.48042172e-47 6.72981179e-10 -2.48945529e-09] [ 1.48042172e-47 -6.72981179e-10 -2.48945529e-09] [-1.48042172e-47 6.72981179e-10 2.48945529e-09] [ 1.48042172e-47 -6.72981179e-10 2.48945529e-09] [-2.48945529e-09 -5.13067112e-47 6.72981179e-10] [-2.48945529e-09 -5.13067112e-47 -6.72981179e-10] [ 2.48945529e-09 5.13067112e-47 6.72981179e-10] [ 2.48945529e-09 5.13067112e-47 -6.72981179e-10] [ 6.72981179e-10 -2.48945529e-09 0.00000000e+00] [-6.72981179e-10 -2.48945529e-09 0.00000000e+00] [ 6.72981179e-10 2.48945529e-09 0.00000000e+00] [-6.72981179e-10 2.48945529e-09 0.00000000e+00] [ 1.11101978e-46 -5.05055679e-09 3.14015644e-10] [-1.11101978e-46 5.05055679e-09 3.14015644e-10] [ 1.04033190e-31 -5.05055679e-09 -3.14015644e-10] [-1.04033190e-31 5.05055679e-09 -3.14015644e-10] [ 3.14015644e-10 6.47174103e-48 -5.05055679e-09] [ 3.14015644e-10 6.47174103e-48 5.05055679e-09] [-3.14015644e-10 1.04033190e-31 -5.05055679e-09] [-3.14015644e-10 -1.04033190e-31 5.05055679e-09] [-5.05055679e-09 3.14015644e-10 0.00000000e+00] [ 5.05055679e-09 3.14015644e-10 0.00000000e+00] [-5.05055679e-09 -3.14015644e-10 1.04033190e-31] [ 5.05055679e-09 -3.14015644e-10 -1.04033190e-31] [ 8.50035760e-11 -3.92111437e-09 4.90079270e-09] [-8.50035760e-11 3.92111437e-09 4.90079270e-09] [-8.50035760e-11 -3.92111437e-09 -4.90079270e-09] [ 8.50035760e-11 3.92111437e-09 -4.90079270e-09] [ 4.90079270e-09 8.50035760e-11 -3.92111437e-09] [ 4.90079270e-09 -8.50035760e-11 3.92111437e-09] [-4.90079270e-09 -8.50035760e-11 -3.92111437e-09] [-4.90079270e-09 8.50035760e-11 3.92111437e-09] [-3.92111437e-09 4.90079270e-09 8.50035760e-11] [ 3.92111437e-09 4.90079270e-09 -8.50035760e-11] [-3.92111437e-09 -4.90079270e-09 -8.50035760e-11] [ 3.92111437e-09 -4.90079270e-09 8.50035760e-11] [-8.50035760e-11 3.92111437e-09 -4.90079270e-09] [ 8.50035760e-11 -3.92111437e-09 -4.90079270e-09] [ 8.50035760e-11 3.92111437e-09 4.90079270e-09] [-8.50035760e-11 -3.92111437e-09 4.90079270e-09] [-4.90079270e-09 -8.50035760e-11 3.92111437e-09] [-4.90079270e-09 8.50035760e-11 -3.92111437e-09] [ 4.90079270e-09 8.50035760e-11 3.92111437e-09] [ 4.90079270e-09 -8.50035760e-11 -3.92111437e-09] [ 3.92111437e-09 -4.90079270e-09 -8.50035760e-11] [-3.92111437e-09 -4.90079270e-09 8.50035760e-11] [ 3.92111437e-09 4.90079270e-09 8.50035760e-11] [-3.92111437e-09 4.90079270e-09 -8.50035760e-11] [-9.42630428e-10 -4.60541301e-09 4.90224501e-09] [ 9.42630428e-10 4.60541301e-09 4.90224501e-09] [ 9.42630428e-10 -4.60541301e-09 -4.90224501e-09] [-9.42630428e-10 4.60541301e-09 -4.90224501e-09] [ 4.90224501e-09 -9.42630428e-10 -4.60541301e-09] [ 4.90224501e-09 9.42630428e-10 4.60541301e-09] [-4.90224501e-09 9.42630428e-10 -4.60541301e-09] [-4.90224501e-09 -9.42630428e-10 4.60541301e-09] [-4.60541301e-09 4.90224501e-09 -9.42630428e-10] [ 4.60541301e-09 4.90224501e-09 9.42630428e-10] [-4.60541301e-09 -4.90224501e-09 9.42630428e-10] [ 4.60541301e-09 -4.90224501e-09 -9.42630428e-10] [ 9.42630428e-10 4.60541301e-09 -4.90224501e-09] [-9.42630428e-10 -4.60541301e-09 -4.90224501e-09] [-9.42630428e-10 4.60541301e-09 4.90224501e-09] [ 9.42630428e-10 -4.60541301e-09 4.90224501e-09] [-4.90224501e-09 9.42630428e-10 4.60541301e-09] [-4.90224501e-09 -9.42630428e-10 -4.60541301e-09] [ 4.90224501e-09 -9.42630428e-10 4.60541301e-09] [ 4.90224501e-09 9.42630428e-10 -4.60541301e-09] [ 4.60541301e-09 -4.90224501e-09 9.42630428e-10] [-4.60541301e-09 -4.90224501e-09 -9.42630428e-10] [ 4.60541301e-09 4.90224501e-09 -9.42630428e-10] [-4.60541301e-09 4.90224501e-09 9.42630428e-10] [-2.97090229e-48 1.35053498e-10 -1.37763897e-09] [ 2.97090229e-48 -1.35053498e-10 -1.37763897e-09] [-2.97090229e-48 1.35053498e-10 1.37763897e-09] [ 2.97090229e-48 -1.35053498e-10 1.37763897e-09] [-1.37763897e-09 -2.83926066e-47 1.35053498e-10] [-1.37763897e-09 -2.83926066e-47 -1.35053498e-10] [ 1.37763897e-09 2.83926066e-47 1.35053498e-10] [ 1.37763897e-09 2.83926066e-47 -1.35053498e-10] [ 1.35053498e-10 -1.37763897e-09 0.00000000e+00] [-1.35053498e-10 -1.37763897e-09 0.00000000e+00] [ 1.35053498e-10 1.37763897e-09 0.00000000e+00] [-1.35053498e-10 1.37763897e-09 0.00000000e+00] [-9.81382390e-48 4.46124146e-10 1.64444440e-09] [ 9.81382390e-48 -4.46124146e-10 1.64444440e-09] [-9.81382390e-48 4.46124146e-10 -1.64444440e-09] [ 9.81382390e-48 -4.46124146e-10 -1.64444440e-09] [ 1.64444440e-09 3.38913633e-47 4.46124146e-10] [ 1.64444440e-09 3.38913633e-47 -4.46124146e-10] [-1.64444440e-09 -3.38913633e-47 4.46124146e-10] [-1.64444440e-09 -3.38913633e-47 -4.46124146e-10] [ 4.46124146e-10 1.64444440e-09 0.00000000e+00] [-4.46124146e-10 1.64444440e-09 0.00000000e+00] [ 4.46124146e-10 -1.64444440e-09 0.00000000e+00] [-4.46124146e-10 -1.64444440e-09 0.00000000e+00]] stress = [1.10129807e-11 1.10129807e-11 1.10129807e-11 0.00000000e+00 0.00000000e+00 2.05070768e-34] energy per atom = -4.830407077046731 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0