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_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== 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 16:40:23 -665.614659 0.6403 BFGS: 1 16:40:23 -665.808557 0.5205 BFGS: 2 16:40:24 -666.401412 0.1887 BFGS: 3 16:40:24 -666.434121 0.1777 BFGS: 4 16:40:25 -666.457619 0.1638 BFGS: 5 16:40:27 -666.481611 0.1340 BFGS: 6 16:40:27 -666.493451 0.1330 BFGS: 7 16:40:28 -666.500687 0.1305 BFGS: 8 16:40:29 -666.507445 0.1265 BFGS: 9 16:40:31 -666.514022 0.1210 BFGS: 10 16:40:31 -666.518431 0.1167 BFGS: 11 16:40:32 -666.521817 0.1137 BFGS: 12 16:40:33 -666.525978 0.1102 BFGS: 13 16:40:33 -666.531598 0.1051 BFGS: 14 16:40:34 -666.537629 0.0986 BFGS: 15 16:40:35 -666.543036 0.0917 BFGS: 16 16:40:37 -666.548325 0.0843 BFGS: 17 16:40:38 -666.554986 0.0740 BFGS: 18 16:40:39 -666.563044 0.0918 BFGS: 19 16:40:40 -666.570403 0.0777 BFGS: 20 16:40:40 -666.575897 0.0601 BFGS: 21 16:40:41 -666.580398 0.0589 BFGS: 22 16:40:42 -666.584411 0.0455 BFGS: 23 16:40:42 -666.587629 0.0497 BFGS: 24 16:40:43 -666.590074 0.0377 BFGS: 25 16:40:43 -666.592117 0.0293 BFGS: 26 16:40:44 -666.593761 0.0239 BFGS: 27 16:40:44 -666.594727 0.0234 BFGS: 28 16:40:45 -666.595178 0.0178 BFGS: 29 16:40:46 -666.595462 0.0131 BFGS: 30 16:40:46 -666.595711 0.0125 BFGS: 31 16:40:47 -666.595874 0.0077 BFGS: 32 16:40:48 -666.595955 0.0066 BFGS: 33 16:40:48 -666.596015 0.0057 BFGS: 34 16:40:49 -666.596082 0.0078 BFGS: 35 16:40:49 -666.596139 0.0067 BFGS: 36 16:40:50 -666.596167 0.0035 BFGS: 37 16:40:50 -666.596177 0.0021 BFGS: 38 16:40:51 -666.596183 0.0017 BFGS: 39 16:40:52 -666.596189 0.0019 BFGS: 40 16:40:53 -666.596193 0.0014 BFGS: 41 16:40:54 -666.596195 0.0011 BFGS: 42 16:40:55 -666.596197 0.0009 BFGS: 43 16:40:56 -666.596197 0.0004 BFGS: 44 16:40:56 -666.596197 0.0004 BFGS: 45 16:40:58 -666.596197 0.0003 BFGS: 46 16:40:59 -666.596197 0.0003 BFGS: 47 16:40:59 -666.596197 0.0002 BFGS: 48 16:41:00 -666.596198 0.0001 BFGS: 49 16:41:01 -666.596198 0.0001 BFGS: 50 16:41:01 -666.596198 0.0001 BFGS: 51 16:41:02 -666.596198 0.0001 BFGS: 52 16:41:02 -666.596198 0.0001 BFGS: 53 16:41:03 -666.596198 0.0001 BFGS: 54 16:41:03 -666.596198 0.0001 BFGS: 55 16:41:04 -666.596198 0.0001 BFGS: 56 16:41:05 -666.596198 0.0001 BFGS: 57 16:41:06 -666.596198 0.0000 BFGS: 58 16:41:07 -666.596198 0.0000 BFGS: 59 16:41:08 -666.596198 0.0000 BFGS: 60 16:41:09 -666.596198 0.0000 BFGS: 61 16:41:09 -666.596198 0.0000 BFGS: 62 16:41:10 -666.596198 0.0000 BFGS: 63 16:41:10 -666.596198 0.0000 BFGS: 64 16:41:11 -666.596198 0.0000 BFGS: 65 16:41:11 -666.596198 0.0000 BFGS: 66 16:41:12 -666.596198 0.0000 BFGS: 67 16:41:12 -666.596198 0.0000 BFGS: 68 16:41:13 -666.596198 0.0000 BFGS: 69 16:41:14 -666.596198 0.0000 BFGS: 70 16:41:14 -666.596198 0.0000 BFGS: 71 16:41:15 -666.596198 0.0000 BFGS: 72 16:41:15 -666.596198 0.0000 BFGS: 73 16:41:16 -666.596198 0.0000 BFGS: 74 16:41:16 -666.596198 0.0000 BFGS: 75 16:41:17 -666.596198 0.0000 BFGS: 76 16:41:18 -666.596198 0.0000 BFGS: 77 16:41:19 -666.596198 0.0000 BFGS: 78 16:41:20 -666.596198 0.0000 BFGS: 79 16:41:21 -666.596198 0.0000 BFGS: 80 16:41:21 -666.596198 0.0000 BFGS: 81 16:41:22 -666.596198 0.0000 BFGS: 82 16:41:22 -666.596198 0.0000 BFGS: 83 16:41:23 -666.596198 0.0000 BFGS: 84 16:41:24 -666.596198 0.0000 BFGS: 85 16:41:24 -666.596198 0.0000 BFGS: 86 16:41:25 -666.596198 0.0000 BFGS: 87 16:41:26 -666.596198 0.0000 BFGS: 88 16:41:27 -666.596198 0.0000 BFGS: 89 16:41:27 -666.596198 0.0000 BFGS: 90 16:41:28 -666.596198 0.0000 BFGS: 91 16:41:28 -666.596198 0.0000 BFGS: 92 16:41:29 -666.596198 0.0000 BFGS: 93 16:41:30 -666.596198 0.0000 BFGS: 94 16:41:31 -666.596198 0.0000 BFGS: 95 16:41:31 -666.596198 0.0000 BFGS: 96 16:41:32 -666.596198 0.0000 BFGS: 97 16:41:32 -666.596198 0.0000 BFGS: 98 16:41:33 -666.596198 0.0000 BFGS: 99 16:41:34 -666.596198 0.0000 BFGS: 100 16:41:34 -666.596198 0.0000 BFGS: 101 16:41:35 -666.596198 0.0000 BFGS: 102 16:41:35 -666.596198 0.0000 BFGS: 103 16:41:36 -666.596198 0.0000 BFGS: 104 16:41:36 -666.596198 0.0000 BFGS: 105 16:41:37 -666.596198 0.0000 BFGS: 106 16:41:37 -666.596198 0.0000 BFGS: 107 16:41:38 -666.596198 0.0000 BFGS: 108 16:41:38 -666.596198 0.0000 BFGS: 109 16:41:39 -666.596198 0.0000 BFGS: 110 16:41:40 -666.596198 0.0000 BFGS: 111 16:41:40 -666.596198 0.0000 BFGS: 112 16:41:41 -666.596198 0.0000 BFGS: 113 16:41:42 -666.596198 0.0000 BFGS: 114 16:41:42 -666.596198 0.0000 BFGS: 115 16:41:43 -666.596198 0.0000 BFGS: 116 16:41:44 -666.596198 0.0000 BFGS: 117 16:41:44 -666.596198 0.0000 BFGS: 118 16:41:44 -666.596198 0.0000 BFGS: 119 16:41:45 -666.596198 0.0000 BFGS: 120 16:41:45 -666.596198 0.0000 BFGS: 121 16:41:46 -666.596198 0.0000 BFGS: 122 16:41:46 -666.596198 0.0000 BFGS: 123 16:41:48 -666.596198 0.0000 BFGS: 124 16:41:48 -666.596198 0.0000 BFGS: 125 16:41:49 -666.596198 0.0000 BFGS: 126 16:41:49 -666.596198 0.0000 BFGS: 127 16:41:50 -666.596198 0.0000 BFGS: 128 16:41:51 -666.596198 0.0000 BFGS: 129 16:41:51 -666.596198 0.0000 BFGS: 130 16:41:52 -666.596198 0.0000 BFGS: 131 16:41:53 -666.596198 0.0000 BFGS: 132 16:41:53 -666.596198 0.0000 BFGS: 133 16:41:54 -666.596198 0.0000 BFGS: 134 16:41:54 -666.596198 0.0000 BFGS: 135 16:41:55 -666.596198 0.0000 BFGS: 136 16:41:56 -666.596198 0.0000 BFGS: 137 16:41:56 -666.596198 0.0000 BFGS: 138 16:41:57 -666.596198 0.0000 BFGS: 139 16:41:57 -666.596198 0.0000 BFGS: 140 16:41:58 -666.596198 0.0000 BFGS: 141 16:41:59 -666.596198 0.0000 BFGS: 142 16:42:00 -666.596198 0.0000 BFGS: 143 16:42:00 -666.596198 0.0000 BFGS: 144 16:42:01 -666.596198 0.0000 BFGS: 145 16:42:01 -666.596198 0.0000 BFGS: 146 16:42:02 -666.596198 0.0000 BFGS: 147 16:42:02 -666.596198 0.0000 BFGS: 148 16:42:03 -666.596198 0.0000 BFGS: 149 16:42:04 -666.596198 0.0000 BFGS: 150 16:42:04 -666.596198 0.0000 BFGS: 151 16:42:05 -666.596198 0.0000 BFGS: 152 16:42:06 -666.596198 0.0000 BFGS: 153 16:42:07 -666.596198 0.0000 BFGS: 154 16:42:07 -666.596198 0.0000 BFGS: 155 16:42:08 -666.596198 0.0000 BFGS: 156 16:42:08 -666.596198 0.0000 BFGS: 157 16:42:09 -666.596198 0.0000 Minimization converged after 157 steps. Maximum force component: 9.77034677993442e-09 eV/Angstrom Maximum stress component: 1.2520998847722698e-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 = [[6.40612257e-01 5.13644164e-36 9.29009577e-36] [3.59387743e-01 0.00000000e+00 0.00000000e+00] [1.95097557e-35 6.40612257e-01 4.78198971e-36] [8.11374005e-36 3.59387743e-01 0.00000000e+00] [5.53474389e-36 1.83851667e-35 6.40612257e-01] [0.00000000e+00 1.45819725e-36 3.59387743e-01] [6.97350561e-01 1.12688744e-36 5.00000000e-01] [3.02649439e-01 5.84633827e-37 5.00000000e-01] [5.00000000e-01 6.97350561e-01 1.51748412e-37] [5.00000000e-01 3.02649439e-01 5.16285329e-37] [0.00000000e+00 5.00000000e-01 6.97350561e-01] [1.69710188e-37 5.00000000e-01 3.02649439e-01] [8.76914135e-01 5.00000000e-01 5.00000000e-01] [1.23085865e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.76914135e-01 5.00000000e-01] [5.00000000e-01 1.23085865e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.76914135e-01] [5.00000000e-01 5.00000000e-01 1.23085865e-01] [0.00000000e+00 8.28408635e-01 8.90907051e-01] [3.89142360e-37 1.71591365e-01 8.90907051e-01] [0.00000000e+00 8.28408635e-01 1.09092949e-01] [0.00000000e+00 1.71591365e-01 1.09092949e-01] [8.90907051e-01 0.00000000e+00 8.28408635e-01] [8.90907051e-01 0.00000000e+00 1.71591365e-01] [1.09092949e-01 0.00000000e+00 8.28408635e-01] [1.09092949e-01 0.00000000e+00 1.71591365e-01] [8.28408635e-01 8.90907051e-01 6.84119052e-37] [1.71591365e-01 8.90907051e-01 1.37534729e-37] [8.28408635e-01 1.09092949e-01 0.00000000e+00] [1.71591365e-01 1.09092949e-01 0.00000000e+00] [1.06924378e-36 6.77301507e-01 5.98980401e-01] [0.00000000e+00 3.22698493e-01 5.98980401e-01] [0.00000000e+00 6.77301507e-01 4.01019599e-01] [1.98529079e-36 3.22698493e-01 4.01019599e-01] [5.98980401e-01 2.20694673e-36 6.77301507e-01] [5.98980401e-01 0.00000000e+00 3.22698493e-01] [4.01019599e-01 0.00000000e+00 6.77301507e-01] [4.01019599e-01 1.04163043e-36 3.22698493e-01] [6.77301507e-01 5.98980401e-01 2.31231894e-36] [3.22698493e-01 5.98980401e-01 0.00000000e+00] [6.77301507e-01 4.01019599e-01 0.00000000e+00] [3.22698493e-01 4.01019599e-01 1.22965408e-36] [5.00000000e-01 6.73424600e-01 6.07166631e-01] [5.00000000e-01 3.26575400e-01 6.07166631e-01] [5.00000000e-01 6.73424600e-01 3.92833369e-01] [5.00000000e-01 3.26575400e-01 3.92833369e-01] [6.07166631e-01 5.00000000e-01 6.73424600e-01] [6.07166631e-01 5.00000000e-01 3.26575400e-01] [3.92833369e-01 5.00000000e-01 6.73424600e-01] [3.92833369e-01 5.00000000e-01 3.26575400e-01] [6.73424600e-01 6.07166631e-01 5.00000000e-01] [3.26575400e-01 6.07166631e-01 5.00000000e-01] [6.73424600e-01 3.92833369e-01 5.00000000e-01] [3.26575400e-01 3.92833369e-01 5.00000000e-01] [5.00000000e-01 8.75459267e-01 8.90602477e-01] [5.00000000e-01 1.24540733e-01 8.90602477e-01] [5.00000000e-01 8.75459267e-01 1.09397523e-01] [5.00000000e-01 1.24540733e-01 1.09397523e-01] [8.90602477e-01 5.00000000e-01 8.75459267e-01] [8.90602477e-01 5.00000000e-01 1.24540733e-01] [1.09397523e-01 5.00000000e-01 8.75459267e-01] [1.09397523e-01 5.00000000e-01 1.24540733e-01] [8.75459267e-01 8.90602477e-01 5.00000000e-01] [1.24540733e-01 8.90602477e-01 5.00000000e-01] [8.75459267e-01 1.09397523e-01 5.00000000e-01] [1.24540733e-01 1.09397523e-01 5.00000000e-01] [8.82474165e-01 8.17317605e-01 2.98676144e-01] [1.17525835e-01 1.82682395e-01 2.98676144e-01] [1.17525835e-01 8.17317605e-01 7.01323856e-01] [8.82474165e-01 1.82682395e-01 7.01323856e-01] [2.98676144e-01 8.82474165e-01 8.17317605e-01] [2.98676144e-01 1.17525835e-01 1.82682395e-01] [7.01323856e-01 1.17525835e-01 8.17317605e-01] [7.01323856e-01 8.82474165e-01 1.82682395e-01] [8.17317605e-01 2.98676144e-01 8.82474165e-01] [1.82682395e-01 2.98676144e-01 1.17525835e-01] [8.17317605e-01 7.01323856e-01 1.17525835e-01] [1.82682395e-01 7.01323856e-01 8.82474165e-01] [1.17525835e-01 1.82682395e-01 7.01323856e-01] [8.82474165e-01 8.17317605e-01 7.01323856e-01] [8.82474165e-01 1.82682395e-01 2.98676144e-01] [1.17525835e-01 8.17317605e-01 2.98676144e-01] [7.01323856e-01 1.17525835e-01 1.82682395e-01] [7.01323856e-01 8.82474165e-01 8.17317605e-01] [2.98676144e-01 8.82474165e-01 1.82682395e-01] [2.98676144e-01 1.17525835e-01 8.17317605e-01] [1.82682395e-01 7.01323856e-01 1.17525835e-01] [8.17317605e-01 7.01323856e-01 8.82474165e-01] [1.82682395e-01 2.98676144e-01 8.82474165e-01] [8.17317605e-01 2.98676144e-01 1.17525835e-01] [6.14057743e-01 6.85431898e-01 1.94641305e-01] [3.85942257e-01 3.14568102e-01 1.94641305e-01] [3.85942257e-01 6.85431898e-01 8.05358695e-01] [6.14057743e-01 3.14568102e-01 8.05358695e-01] [1.94641305e-01 6.14057743e-01 6.85431898e-01] [1.94641305e-01 3.85942257e-01 3.14568102e-01] [8.05358695e-01 3.85942257e-01 6.85431898e-01] [8.05358695e-01 6.14057743e-01 3.14568102e-01] [6.85431898e-01 1.94641305e-01 6.14057743e-01] [3.14568102e-01 1.94641305e-01 3.85942257e-01] [6.85431898e-01 8.05358695e-01 3.85942257e-01] [3.14568102e-01 8.05358695e-01 6.14057743e-01] [3.85942257e-01 3.14568102e-01 8.05358695e-01] [6.14057743e-01 6.85431898e-01 8.05358695e-01] [6.14057743e-01 3.14568102e-01 1.94641305e-01] [3.85942257e-01 6.85431898e-01 1.94641305e-01] [8.05358695e-01 3.85942257e-01 3.14568102e-01] [8.05358695e-01 6.14057743e-01 6.85431898e-01] [1.94641305e-01 6.14057743e-01 3.14568102e-01] [1.94641305e-01 3.85942257e-01 6.85431898e-01] [3.14568102e-01 8.05358695e-01 3.85942257e-01] [6.85431898e-01 8.05358695e-01 6.14057743e-01] [3.14568102e-01 1.94641305e-01 6.14057743e-01] [6.85431898e-01 1.94641305e-01 3.85942257e-01] [0.00000000e+00 6.66919850e-01 7.97050971e-01] [8.60739093e-37 3.33080150e-01 7.97050971e-01] [2.14035620e-37 6.66919850e-01 2.02949029e-01] [5.80517514e-37 3.33080150e-01 2.02949029e-01] [7.97050971e-01 5.16964978e-37 6.66919850e-01] [7.97050971e-01 1.99785342e-37 3.33080150e-01] [2.02949029e-01 6.53700630e-37 6.66919850e-01] [2.02949029e-01 0.00000000e+00 3.33080150e-01] [6.66919850e-01 7.97050971e-01 8.24371175e-38] [3.33080150e-01 7.97050971e-01 1.19354840e-36] [6.66919850e-01 2.02949029e-01 0.00000000e+00] [3.33080150e-01 2.02949029e-01 0.00000000e+00] [5.00000000e-01 8.28224409e-01 7.04968057e-01] [5.00000000e-01 1.71775591e-01 7.04968057e-01] [5.00000000e-01 8.28224409e-01 2.95031943e-01] [5.00000000e-01 1.71775591e-01 2.95031943e-01] [7.04968057e-01 5.00000000e-01 8.28224409e-01] [7.04968057e-01 5.00000000e-01 1.71775591e-01] [2.95031943e-01 5.00000000e-01 8.28224409e-01] [2.95031943e-01 5.00000000e-01 1.71775591e-01] [8.28224409e-01 7.04968057e-01 5.00000000e-01] [1.71775591e-01 7.04968057e-01 5.00000000e-01] [8.28224409e-01 2.95031943e-01 5.00000000e-01] [1.71775591e-01 2.95031943e-01 5.00000000e-01]] cellpar = Cell([[12.660300322396163, 4.622512322072201e-37, 0.0], [-1.6321020819209332e-37, 12.660300322396163, 0.0], [0.0, 0.0, 12.660300322396163]]) forces = [[-4.26465146e-09 -1.55710397e-46 0.00000000e+00] [ 4.26465146e-09 1.55710397e-46 0.00000000e+00] [ 5.49777364e-47 -4.26465146e-09 0.00000000e+00] [-5.49777364e-47 4.26465146e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -4.26465146e-09] [ 0.00000000e+00 0.00000000e+00 4.26465146e-09] [-7.67018876e-10 -2.80052930e-47 -1.95062812e-32] [ 7.67018876e-10 2.80052930e-47 -1.95062812e-32] [-6.50209373e-33 -7.67018876e-10 0.00000000e+00] [-1.95062812e-32 7.67018876e-10 0.00000000e+00] [ 3.35286856e-70 -2.60083749e-32 -7.67018876e-10] [ 3.35286856e-70 -2.60083749e-32 7.67018876e-10] [-9.77034678e-09 -3.56733626e-46 0.00000000e+00] [ 9.77034678e-09 3.56733626e-46 0.00000000e+00] [ 1.25954384e-46 -9.77034678e-09 0.00000000e+00] [-1.25954384e-46 9.77034678e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -9.77034678e-09] [ 0.00000000e+00 0.00000000e+00 9.77034678e-09] [ 3.18145878e-47 -2.46787404e-09 -1.55009870e-09] [-3.18145878e-47 2.46787404e-09 -1.55009870e-09] [ 3.18145878e-47 -2.46787404e-09 1.55009870e-09] [-3.18145878e-47 2.46787404e-09 1.55009870e-09] [-1.55009870e-09 -5.65970014e-47 -2.46787404e-09] [-1.55009870e-09 -5.65970014e-47 2.46787404e-09] [ 1.55009870e-09 5.65970014e-47 -2.46787404e-09] [ 1.55009870e-09 5.65970014e-47 2.46787404e-09] [-2.46787404e-09 -1.55009870e-09 0.00000000e+00] [ 2.46787404e-09 -1.55009870e-09 0.00000000e+00] [-2.46787404e-09 1.55009870e-09 0.00000000e+00] [ 2.46787404e-09 1.55009870e-09 0.00000000e+00] [ 8.61280246e-47 -6.68099544e-09 -6.46646111e-10] [-8.61280246e-47 6.68099544e-09 -6.46646111e-10] [ 8.61280246e-47 -6.68099544e-09 6.46646111e-10] [-8.61280246e-47 6.68099544e-09 6.46646111e-10] [-6.46646111e-10 -2.36102584e-47 -6.68099544e-09] [-6.46646111e-10 -2.36102584e-47 6.68099544e-09] [ 6.46646111e-10 2.36102584e-47 -6.68099544e-09] [ 6.46646111e-10 2.36102584e-47 6.68099544e-09] [-6.68099544e-09 -6.46646111e-10 0.00000000e+00] [ 6.68099544e-09 -6.46646111e-10 0.00000000e+00] [-6.68099544e-09 6.46646111e-10 0.00000000e+00] [ 6.68099544e-09 6.46646111e-10 0.00000000e+00] [-1.09145863e-47 8.46650110e-10 -2.21136780e-09] [ 1.09145863e-47 -8.46650110e-10 -2.21136780e-09] [-1.09145863e-47 8.46650110e-10 2.21136780e-09] [ 1.09145863e-47 -8.46650110e-10 2.21136780e-09] [-2.21136780e-09 -8.07411725e-47 8.46650110e-10] [-2.21136780e-09 -8.07411725e-47 -8.46650110e-10] [ 2.21136780e-09 8.07411725e-47 8.46650110e-10] [ 2.21136780e-09 8.07411725e-47 -8.46650110e-10] [ 8.46650110e-10 -2.21136780e-09 0.00000000e+00] [-8.46650110e-10 -2.21136780e-09 0.00000000e+00] [ 8.46650110e-10 2.21136780e-09 0.00000000e+00] [-8.46650110e-10 2.21136780e-09 0.00000000e+00] [ 6.15074825e-47 -4.77116725e-09 -7.21538303e-11] [-6.15074825e-47 4.77116725e-09 -7.21538303e-11] [ 6.15074825e-47 -4.77116725e-09 7.21538303e-11] [-6.15074825e-47 4.77116725e-09 7.21538303e-11] [-7.21538303e-11 -2.63447123e-48 -4.77116725e-09] [-7.21538303e-11 -2.63447123e-48 4.77116725e-09] [ 7.21538303e-11 2.63447123e-48 -4.77116725e-09] [ 7.21538303e-11 2.63447123e-48 4.77116725e-09] [-4.77116725e-09 -7.21538303e-11 0.00000000e+00] [ 4.77116725e-09 -7.21538303e-11 0.00000000e+00] [-4.77116725e-09 7.21538303e-11 0.00000000e+00] [ 4.77116725e-09 7.21538303e-11 0.00000000e+00] [ 2.33593666e-11 -3.91390040e-09 4.82053314e-09] [-2.33593666e-11 3.91390040e-09 4.82053314e-09] [-2.33593666e-11 -3.91390040e-09 -4.82053314e-09] [ 2.33593666e-11 3.91390040e-09 -4.82053314e-09] [ 4.82053314e-09 2.33593666e-11 -3.91390040e-09] [ 4.82053314e-09 -2.33593666e-11 3.91390040e-09] [-4.82053314e-09 -2.33593666e-11 -3.91390040e-09] [-4.82053314e-09 2.33593666e-11 3.91390040e-09] [-3.91390040e-09 4.82053314e-09 2.33593666e-11] [ 3.91390040e-09 4.82053314e-09 -2.33593666e-11] [-3.91390040e-09 -4.82053314e-09 -2.33593666e-11] [ 3.91390040e-09 -4.82053314e-09 2.33593666e-11] [-2.33593666e-11 3.91390040e-09 -4.82053314e-09] [ 2.33593666e-11 -3.91390040e-09 -4.82053314e-09] [ 2.33593666e-11 3.91390040e-09 4.82053314e-09] [-2.33593666e-11 -3.91390040e-09 4.82053314e-09] [-4.82053314e-09 -2.33593666e-11 3.91390040e-09] [-4.82053314e-09 2.33593666e-11 -3.91390040e-09] [ 4.82053314e-09 2.33593666e-11 3.91390040e-09] [ 4.82053314e-09 -2.33593666e-11 -3.91390040e-09] [ 3.91390040e-09 -4.82053314e-09 -2.33593666e-11] [-3.91390040e-09 -4.82053314e-09 2.33593666e-11] [ 3.91390040e-09 4.82053314e-09 2.33593666e-11] [-3.91390040e-09 4.82053314e-09 -2.33593666e-11] [-1.14487926e-09 -4.69151204e-09 4.91039760e-09] [ 1.14487926e-09 4.69151204e-09 4.91039760e-09] [ 1.14487926e-09 -4.69151204e-09 -4.91039760e-09] [-1.14487926e-09 4.69151204e-09 -4.91039760e-09] [ 4.91039760e-09 -1.14487926e-09 -4.69151204e-09] [ 4.91039760e-09 1.14487926e-09 4.69151204e-09] [-4.91039760e-09 1.14487926e-09 -4.69151204e-09] [-4.91039760e-09 -1.14487926e-09 4.69151204e-09] [-4.69151204e-09 4.91039760e-09 -1.14487926e-09] [ 4.69151204e-09 4.91039760e-09 1.14487926e-09] [-4.69151204e-09 -4.91039760e-09 1.14487926e-09] [ 4.69151204e-09 -4.91039760e-09 -1.14487926e-09] [ 1.14487926e-09 4.69151204e-09 -4.91039760e-09] [-1.14487926e-09 -4.69151204e-09 -4.91039760e-09] [-1.14487926e-09 4.69151204e-09 4.91039760e-09] [ 1.14487926e-09 -4.69151204e-09 4.91039760e-09] [-4.91039760e-09 1.14487926e-09 4.69151204e-09] [-4.91039760e-09 -1.14487926e-09 -4.69151204e-09] [ 4.91039760e-09 -1.14487926e-09 4.69151204e-09] [ 4.91039760e-09 1.14487926e-09 -4.69151204e-09] [ 4.69151204e-09 -4.91039760e-09 1.14487926e-09] [-4.69151204e-09 -4.91039760e-09 -1.14487926e-09] [ 4.69151204e-09 4.91039760e-09 -1.14487926e-09] [-4.69151204e-09 4.91039760e-09 1.14487926e-09] [-2.00993471e-48 1.55911676e-10 -1.29859711e-09] [ 2.00993471e-48 -1.55911676e-10 -1.29859711e-09] [-2.00993471e-48 1.55911676e-10 1.29859711e-09] [ 1.30041875e-32 -1.55911676e-10 1.29859711e-09] [-1.29859711e-09 -4.74142083e-47 1.55911676e-10] [-1.29859711e-09 -4.74142083e-47 -1.55911676e-10] [ 1.29859711e-09 4.74142083e-47 1.55911676e-10] [ 1.29859711e-09 4.74142083e-47 -1.55911676e-10] [ 1.55911676e-10 -1.29859711e-09 0.00000000e+00] [-1.55911676e-10 -1.29859711e-09 0.00000000e+00] [ 1.55911676e-10 1.29859711e-09 0.00000000e+00] [-1.55911676e-10 1.29859711e-09 0.00000000e+00] [-6.15089129e-48 4.77127821e-10 1.20189631e-09] [ 6.50209373e-33 -4.77127821e-10 1.20189631e-09] [-6.15089129e-48 4.77127821e-10 -1.20189631e-09] [ 6.15089129e-48 -4.77127821e-10 -1.20189631e-09] [ 1.20189631e-09 4.38834811e-47 4.77127821e-10] [ 1.20189631e-09 4.38834811e-47 -4.77127821e-10] [-1.20189631e-09 -4.38834811e-47 4.77127821e-10] [-1.20189631e-09 -4.38834811e-47 -4.77127821e-10] [ 4.77127821e-10 1.20189631e-09 0.00000000e+00] [-4.77127821e-10 1.20189631e-09 0.00000000e+00] [ 4.77127821e-10 -1.20189631e-09 0.00000000e+00] [-4.77127821e-10 -1.20189631e-09 0.00000000e+00]] stress = [ 1.25209988e-11 1.25209988e-11 1.25209988e-11 0.00000000e+00 0.00000000e+00 -9.39380416e-65] energy per atom = -4.75108939025972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0