element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', '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: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 15:52:13 -414.644452 0.200835 BFGS: 1 15:52:14 -414.674161 0.194577 BFGS: 2 15:52:16 -414.948730 0.181533 BFGS: 3 15:52:16 -414.959672 0.178933 BFGS: 4 15:52:17 -414.983590 0.173778 BFGS: 5 15:52:17 -415.018549 0.166460 BFGS: 6 15:52:18 -415.045325 0.161504 BFGS: 7 15:52:18 -415.056904 0.160936 BFGS: 8 15:52:19 -415.063206 0.161801 BFGS: 9 15:52:20 -415.071947 0.162792 BFGS: 10 15:52:20 -415.083966 0.162823 BFGS: 11 15:52:21 -415.094542 0.160931 BFGS: 12 15:52:21 -415.099765 0.158316 BFGS: 13 15:52:22 -415.102625 0.156192 BFGS: 14 15:52:23 -415.107034 0.152910 BFGS: 15 15:52:24 -415.115399 0.146712 BFGS: 16 15:52:25 -415.124539 0.140490 BFGS: 17 15:52:27 -415.133398 0.134857 BFGS: 18 15:52:29 -415.141029 0.129690 BFGS: 19 15:52:30 -415.146701 0.124863 BFGS: 20 15:52:32 -415.150582 0.121942 BFGS: 21 15:52:34 -415.157577 0.116855 BFGS: 22 15:52:35 -415.164856 0.111195 BFGS: 23 15:52:36 -415.172002 0.105027 BFGS: 24 15:52:38 -415.178300 0.098449 BFGS: 25 15:52:40 -415.183197 0.091562 BFGS: 26 15:52:41 -415.186930 0.084512 BFGS: 27 15:52:41 -415.190470 0.079012 BFGS: 28 15:52:42 -415.195926 0.072492 BFGS: 29 15:52:44 -415.201812 0.066444 BFGS: 30 15:52:45 -415.207349 0.060886 BFGS: 31 15:52:46 -415.211620 0.055863 BFGS: 32 15:52:48 -415.213812 0.053433 BFGS: 33 15:52:48 -415.216003 0.051974 BFGS: 34 15:52:49 -415.219892 0.049440 BFGS: 35 15:52:50 -415.224416 0.045420 BFGS: 36 15:52:52 -415.228156 0.040562 BFGS: 37 15:52:53 -415.230042 0.036843 BFGS: 38 15:52:54 -415.230803 0.035372 BFGS: 39 15:52:54 -415.231728 0.034022 BFGS: 40 15:52:55 -415.233156 0.032375 BFGS: 41 15:52:57 -415.234854 0.030857 BFGS: 42 15:52:58 -415.236016 0.030371 BFGS: 43 15:52:59 -415.236617 0.030591 BFGS: 44 15:53:00 -415.237158 0.030793 BFGS: 45 15:53:01 -415.238087 0.030602 BFGS: 46 15:53:01 -415.239403 0.029390 BFGS: 47 15:53:02 -415.240603 0.029190 BFGS: 48 15:53:02 -415.241281 0.030507 BFGS: 49 15:53:03 -415.241734 0.031422 BFGS: 50 15:53:04 -415.242391 0.032495 BFGS: 51 15:53:04 -415.243449 0.033900 BFGS: 52 15:53:04 -415.244614 0.035090 BFGS: 53 15:53:05 -415.245349 0.035349 BFGS: 54 15:53:05 -415.245723 0.035032 BFGS: 55 15:53:06 -415.246116 0.034595 BFGS: 56 15:53:06 -415.246868 0.034009 BFGS: 57 15:53:07 -415.248062 0.033548 BFGS: 58 15:53:07 -415.249325 0.033643 BFGS: 59 15:53:08 -415.250100 0.034206 BFGS: 60 15:53:09 -415.250543 0.034670 BFGS: 61 15:53:09 -415.251096 0.034959 BFGS: 62 15:53:10 -415.252166 0.034891 BFGS: 63 15:53:10 -415.253866 0.033873 BFGS: 64 15:53:11 -415.255528 0.032036 BFGS: 65 15:53:11 -415.257040 0.029508 BFGS: 66 15:53:12 -415.258102 0.027496 BFGS: 67 15:53:13 -415.259569 0.025163 BFGS: 68 15:53:13 -415.261599 0.024328 BFGS: 69 15:53:14 -415.263665 0.022439 BFGS: 70 15:53:14 -415.265682 0.021447 BFGS: 71 15:53:14 -415.267529 0.020841 BFGS: 72 15:53:15 -415.269117 0.023379 BFGS: 73 15:53:15 -415.270425 0.024825 BFGS: 74 15:53:16 -415.271520 0.025155 BFGS: 75 15:53:16 -415.272548 0.027158 BFGS: 76 15:53:17 -415.273671 0.030212 BFGS: 77 15:53:17 -415.274988 0.030904 BFGS: 78 15:53:18 -415.276516 0.028717 BFGS: 79 15:53:18 -415.278186 0.022797 BFGS: 80 15:53:19 -415.279732 0.015615 BFGS: 81 15:53:20 -415.280226 0.015432 BFGS: 82 15:53:21 -415.280608 0.015175 BFGS: 83 15:53:22 -415.280914 0.012882 BFGS: 84 15:53:22 -415.281327 0.008705 BFGS: 85 15:53:23 -415.281758 0.006854 BFGS: 86 15:53:23 -415.282009 0.006339 BFGS: 87 15:53:24 -415.282081 0.004745 BFGS: 88 15:53:24 -415.282109 0.004241 BFGS: 89 15:53:24 -415.282150 0.003252 BFGS: 90 15:53:24 -415.282209 0.003189 BFGS: 91 15:53:24 -415.282263 0.003108 BFGS: 92 15:53:24 -415.282290 0.003251 BFGS: 93 15:53:24 -415.282305 0.003257 BFGS: 94 15:53:25 -415.282324 0.003572 BFGS: 95 15:53:25 -415.282358 0.003417 BFGS: 96 15:53:25 -415.282402 0.002434 BFGS: 97 15:53:25 -415.282433 0.002766 BFGS: 98 15:53:26 -415.282448 0.002458 BFGS: 99 15:53:26 -415.282459 0.002394 BFGS: 100 15:53:26 -415.282475 0.002154 BFGS: 101 15:53:27 -415.282493 0.001985 BFGS: 102 15:53:27 -415.282507 0.001656 BFGS: 103 15:53:27 -415.282511 0.001280 BFGS: 104 15:53:27 -415.282514 0.001062 BFGS: 105 15:53:27 -415.282517 0.001036 BFGS: 106 15:53:28 -415.282521 0.000921 BFGS: 107 15:53:28 -415.282524 0.000561 BFGS: 108 15:53:29 -415.282525 0.000491 BFGS: 109 15:53:29 -415.282525 0.000423 BFGS: 110 15:53:29 -415.282526 0.000327 BFGS: 111 15:53:29 -415.282526 0.000289 BFGS: 112 15:53:30 -415.282527 0.000245 BFGS: 113 15:53:30 -415.282527 0.000198 BFGS: 114 15:53:30 -415.282527 0.000162 BFGS: 115 15:53:30 -415.282527 0.000131 BFGS: 116 15:53:30 -415.282527 0.000091 BFGS: 117 15:53:30 -415.282527 0.000073 BFGS: 118 15:53:31 -415.282527 0.000040 BFGS: 119 15:53:31 -415.282527 0.000023 BFGS: 120 15:53:31 -415.282527 0.000018 BFGS: 121 15:53:31 -415.282527 0.000018 BFGS: 122 15:53:32 -415.282527 0.000017 BFGS: 123 15:53:32 -415.282527 0.000013 BFGS: 124 15:53:32 -415.282527 0.000008 BFGS: 125 15:53:32 -415.282527 0.000006 BFGS: 126 15:53:33 -415.282527 0.000006 BFGS: 127 15:53:33 -415.282527 0.000006 BFGS: 128 15:53:33 -415.282527 0.000006 BFGS: 129 15:53:34 -415.282527 0.000004 BFGS: 130 15:53:34 -415.282527 0.000002 BFGS: 131 15:53:34 -415.282527 0.000001 BFGS: 132 15:53:35 -415.282527 0.000001 BFGS: 133 15:53:35 -415.282527 0.000001 BFGS: 134 15:53:36 -415.282527 0.000001 BFGS: 135 15:53:36 -415.282527 0.000001 BFGS: 136 15:53:36 -415.282527 0.000000 BFGS: 137 15:53:36 -415.282527 0.000000 BFGS: 138 15:53:37 -415.282527 0.000000 BFGS: 139 15:53:37 -415.282527 0.000000 BFGS: 140 15:53:37 -415.282527 0.000000 BFGS: 141 15:53:37 -415.282527 0.000000 BFGS: 142 15:53:37 -415.282527 0.000000 BFGS: 143 15:53:37 -415.282527 0.000000 BFGS: 144 15:53:38 -415.282527 0.000000 BFGS: 145 15:53:38 -415.282527 0.000000 BFGS: 146 15:53:38 -415.282527 0.000000 BFGS: 147 15:53:38 -415.282527 0.000000 BFGS: 148 15:53:38 -415.282527 0.000000 BFGS: 149 15:53:39 -415.282527 0.000000 BFGS: 150 15:53:39 -415.282527 0.000000 BFGS: 151 15:53:39 -415.282527 0.000000 BFGS: 152 15:53:39 -415.282527 0.000000 BFGS: 153 15:53:39 -415.282527 0.000000 BFGS: 154 15:53:39 -415.282527 0.000000 BFGS: 155 15:53:40 -415.282527 0.000000 BFGS: 156 15:53:40 -415.282527 0.000000 BFGS: 157 15:53:40 -415.282527 0.000000 BFGS: 158 15:53:40 -415.282527 0.000000 BFGS: 159 15:53:40 -415.282527 0.000000 BFGS: 160 15:53:41 -415.282527 0.000000 BFGS: 161 15:53:41 -415.282527 0.000000 BFGS: 162 15:53:41 -415.282527 0.000000 BFGS: 163 15:53:41 -415.282527 0.000000 BFGS: 164 15:53:41 -415.282527 0.000000 BFGS: 165 15:53:41 -415.282527 0.000000 BFGS: 166 15:53:42 -415.282527 0.000000 BFGS: 167 15:53:42 -415.282527 0.000000 BFGS: 168 15:53:42 -415.282527 0.000000 BFGS: 169 15:53:42 -415.282527 0.000000 BFGS: 170 15:53:42 -415.282527 0.000000 BFGS: 171 15:53:42 -415.282527 0.000000 BFGS: 172 15:53:42 -415.282527 0.000000 BFGS: 173 15:53:43 -415.282527 0.000000 BFGS: 174 15:53:43 -415.282527 0.000000 BFGS: 175 15:53:43 -415.282527 0.000000 Minimization converged after 175 steps. Maximum force component: 8.223693562429099e-09 eV/Angstrom Maximum stress component: 1.46743164623317e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.48613999e-01 9.10917809e-01 5.00564087e-01] [8.90821912e-02 2.37696190e-01 5.00564087e-01] [7.62303810e-01 8.51386001e-01 5.00564087e-01] [8.15280665e-01 2.44251142e-01 8.33897420e-01] [7.55748858e-01 5.71029523e-01 8.33897420e-01] [4.28970477e-01 1.84719335e-01 8.33897420e-01] [4.81947332e-01 5.77584475e-01 1.67230753e-01] [4.22415525e-01 9.04362856e-01 1.67230753e-01] [9.56371436e-02 5.18052668e-01 1.67230753e-01] [8.51386001e-01 8.90821912e-02 4.99435913e-01] [9.10917809e-01 7.62303810e-01 4.99435913e-01] [2.37696190e-01 1.48613999e-01 4.99435913e-01] [5.18052668e-01 4.22415525e-01 8.32769247e-01] [5.77584475e-01 9.56371436e-02 8.32769247e-01] [9.04362856e-01 4.81947332e-01 8.32769247e-01] [1.84719335e-01 7.55748858e-01 1.66102580e-01] [2.44251142e-01 4.28970477e-01 1.66102580e-01] [5.71029523e-01 8.15280665e-01 1.66102580e-01] [3.75435978e-02 7.74535998e-01 6.03898809e-01] [2.25464002e-01 2.63007600e-01 6.03898809e-01] [7.36992400e-01 9.62456402e-01 6.03898809e-01] [7.04210264e-01 1.07869331e-01 9.37232143e-01] [8.92130669e-01 5.96340933e-01 9.37232143e-01] [4.03659067e-01 2.95789736e-01 9.37232143e-01] [3.70876931e-01 4.41202665e-01 2.70565476e-01] [5.58797335e-01 9.29674267e-01 2.70565476e-01] [7.03257335e-02 6.29123069e-01 2.70565476e-01] [9.62456402e-01 2.25464002e-01 3.96101191e-01] [7.74535998e-01 7.36992400e-01 3.96101191e-01] [2.63007600e-01 3.75435978e-02 3.96101191e-01] [6.29123069e-01 5.58797335e-01 7.29434524e-01] [4.41202665e-01 7.03257335e-02 7.29434524e-01] [9.29674267e-01 3.70876931e-01 7.29434524e-01] [2.95789736e-01 8.92130669e-01 6.27678575e-02] [1.07869331e-01 4.03659067e-01 6.27678575e-02] [5.96340933e-01 7.04210264e-01 6.27678575e-02] [2.02842765e-02 8.87872536e-01 7.00746432e-01] [1.12127464e-01 1.32411740e-01 7.00746432e-01] [8.67588260e-01 9.79715723e-01 7.00746432e-01] [6.86950943e-01 2.21205870e-01 3.40797649e-02] [7.78794130e-01 4.65745073e-01 3.40797649e-02] [5.34254927e-01 3.13049057e-01 3.40797649e-02] [3.53617610e-01 5.54539203e-01 3.67413098e-01] [4.45460797e-01 7.99078407e-01 3.67413098e-01] [2.00921593e-01 6.46382390e-01 3.67413098e-01] [9.79715723e-01 1.12127464e-01 2.99253568e-01] [8.87872536e-01 8.67588260e-01 2.99253568e-01] [1.32411740e-01 2.02842765e-02 2.99253568e-01] [6.46382390e-01 4.45460797e-01 6.32586902e-01] [5.54539203e-01 2.00921593e-01 6.32586902e-01] [7.99078407e-01 3.53617610e-01 6.32586902e-01] [3.13049057e-01 7.78794130e-01 9.65920235e-01] [2.21205870e-01 5.34254927e-01 9.65920235e-01] [4.65745073e-01 6.86950943e-01 9.65920235e-01] [8.14354852e-01 7.78501600e-01 7.69411611e-01] [2.21498400e-01 3.58532515e-02 7.69411611e-01] [9.64146748e-01 1.85645148e-01 7.69411611e-01] [4.81021518e-01 1.11834933e-01 1.02744945e-01] [8.88165067e-01 3.69186585e-01 1.02744945e-01] [6.30813415e-01 5.18978482e-01 1.02744945e-01] [1.47688185e-01 4.45168267e-01 4.36078278e-01] [5.54831733e-01 7.02519918e-01 4.36078278e-01] [2.97480082e-01 8.52311815e-01 4.36078278e-01] [1.85645148e-01 2.21498400e-01 2.30588389e-01] [7.78501600e-01 9.64146748e-01 2.30588389e-01] [3.58532515e-02 8.14354852e-01 2.30588389e-01] [8.52311815e-01 5.54831733e-01 5.63921722e-01] [4.45168267e-01 2.97480082e-01 5.63921722e-01] [7.02519918e-01 1.47688185e-01 5.63921722e-01] [5.18978482e-01 8.88165067e-01 8.97255055e-01] [1.11834933e-01 6.30813415e-01 8.97255055e-01] [3.69186585e-01 4.81021518e-01 8.97255055e-01] [2.58493028e-01 8.14800651e-01 5.69051947e-01] [1.85199349e-01 4.43692377e-01 5.69051947e-01] [5.56307623e-01 7.41506972e-01 5.69051947e-01] [9.25159695e-01 1.48133984e-01 9.02385280e-01] [8.51866016e-01 7.77025710e-01 9.02385280e-01] [2.22974290e-01 7.48403053e-02 9.02385280e-01] [5.91826361e-01 4.81467318e-01 2.35718614e-01] [5.18532682e-01 1.10359044e-01 2.35718614e-01] [8.89640956e-01 4.08173639e-01 2.35718614e-01] [7.41506972e-01 1.85199349e-01 4.30948053e-01] [8.14800651e-01 5.56307623e-01 4.30948053e-01] [4.43692377e-01 2.58493028e-01 4.30948053e-01] [4.08173639e-01 5.18532682e-01 7.64281386e-01] [4.81467318e-01 8.89640956e-01 7.64281386e-01] [1.10359044e-01 5.91826361e-01 7.64281386e-01] [7.48403053e-02 8.51866016e-01 9.76147198e-02] [1.48133984e-01 2.22974290e-01 9.76147198e-02] [7.77025710e-01 9.25159695e-01 9.76147198e-02] [1.00000000e+00 2.38702416e-32 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 8.36443805e-01] [6.66666667e-01 3.33333333e-01 1.69777138e-01] [3.33333333e-01 6.66666667e-01 5.03110471e-01] [1.00000000e+00 0.00000000e+00 1.63556195e-01] [6.66666667e-01 3.33333333e-01 4.96889529e-01] [3.33333333e-01 6.66666667e-01 8.30222862e-01] [1.00000000e+00 0.00000000e+00 5.76775574e-01] [6.66666667e-01 3.33333333e-01 9.10108908e-01] [3.33333333e-01 6.66666667e-01 2.43442241e-01] [1.00000000e+00 0.00000000e+00 4.23224426e-01] [6.66666667e-01 3.33333333e-01 7.56557759e-01] [3.33333333e-01 6.66666667e-01 8.98910922e-02] [7.78710218e-01 7.34733014e-01 6.24311811e-01] [2.65266986e-01 4.39772047e-02 6.24311811e-01] [9.56022795e-01 2.21289782e-01 6.24311811e-01] [4.45376885e-01 6.80663470e-02 9.57645144e-01] [9.31933653e-01 3.77310538e-01 9.57645144e-01] [6.22689462e-01 5.54623115e-01 9.57645144e-01] [1.12043552e-01 4.01399680e-01 2.90978477e-01] [5.98600320e-01 7.10643871e-01 2.90978477e-01] [2.89356129e-01 8.87956448e-01 2.90978477e-01] [2.21289782e-01 2.65266986e-01 3.75688189e-01] [7.34733014e-01 9.56022795e-01 3.75688189e-01] [4.39772047e-02 7.78710218e-01 3.75688189e-01] [8.87956448e-01 5.98600320e-01 7.09021523e-01] [4.01399680e-01 2.89356129e-01 7.09021523e-01] [7.10643871e-01 1.12043552e-01 7.09021523e-01] [5.54623115e-01 9.31933653e-01 4.23548561e-02] [6.80663470e-02 6.22689462e-01 4.23548561e-02] [3.77310538e-01 4.45376885e-01 4.23548561e-02] [6.30698206e-01 5.60562885e-01 5.16348543e-01] [4.39437115e-01 7.01353210e-02 5.16348543e-01] [9.29864679e-01 3.69301794e-01 5.16348543e-01] [2.97364873e-01 8.93896218e-01 8.49681876e-01] [1.06103782e-01 4.03468654e-01 8.49681876e-01] [5.96531346e-01 7.02635127e-01 8.49681876e-01] [9.64031539e-01 2.27229552e-01 1.83015209e-01] [7.72770448e-01 7.36801988e-01 1.83015209e-01] [2.63198012e-01 3.59684606e-02 1.83015209e-01] [3.69301794e-01 4.39437115e-01 4.83651457e-01] [5.60562885e-01 9.29864679e-01 4.83651457e-01] [7.01353210e-02 6.30698206e-01 4.83651457e-01] [3.59684606e-02 7.72770448e-01 8.16984791e-01] [2.27229552e-01 2.63198012e-01 8.16984791e-01] [7.36801988e-01 9.64031539e-01 8.16984791e-01] [7.02635127e-01 1.06103782e-01 1.50318124e-01] [8.93896218e-01 5.96531346e-01 1.50318124e-01] [4.03468654e-01 2.97364873e-01 1.50318124e-01] [2.27215528e-01 8.25695710e-01 7.07768377e-01] [1.74304290e-01 4.01519818e-01 7.07768377e-01] [5.98480182e-01 7.72784472e-01 7.07768377e-01] [8.93882195e-01 1.59029043e-01 4.11017105e-02] [8.40970957e-01 7.34853152e-01 4.11017105e-02] [2.65146848e-01 1.06117805e-01 4.11017105e-02] [5.60548862e-01 4.92362376e-01 3.74435044e-01] [5.07637624e-01 6.81864851e-02 3.74435044e-01] [9.31813515e-01 4.39451138e-01 3.74435044e-01] [7.72784472e-01 1.74304290e-01 2.92231623e-01] [8.25695710e-01 5.98480182e-01 2.92231623e-01] [4.01519818e-01 2.27215528e-01 2.92231623e-01] [4.39451138e-01 5.07637624e-01 6.25564956e-01] [4.92362376e-01 9.31813515e-01 6.25564956e-01] [6.81864851e-02 5.60548862e-01 6.25564956e-01] [1.06117805e-01 8.40970957e-01 9.58898289e-01] [1.59029043e-01 2.65146848e-01 9.58898289e-01] [7.34853152e-01 8.93882195e-01 9.58898289e-01]] cellpar = Cell([[12.791530862609852, -7.09578222397339e-13, 5.762712973492564e-17], [-6.395765431304308, 11.077790680313159, 1.1661679039588466e-16], [9.882439446002837e-16, 1.176997031011107e-15, 21.380295282519032]]) forces = [[ 5.94119127e-09 -1.27669863e-09 -3.40730549e-09] [-1.86494219e-09 5.78357188e-09 -3.40730549e-09] [-4.07624908e-09 -4.50687325e-09 -3.40730549e-09] [ 5.94119127e-09 -1.27669863e-09 -3.40730549e-09] [-1.86494219e-09 5.78357188e-09 -3.40730549e-09] [-4.07624908e-09 -4.50687325e-09 -3.40730549e-09] [ 5.94119127e-09 -1.27669863e-09 -3.40730549e-09] [-1.86494219e-09 5.78357188e-09 -3.40730549e-09] [-4.07624908e-09 -4.50687325e-09 -3.40730549e-09] [-5.94119127e-09 1.27669863e-09 3.40730549e-09] [ 1.86494219e-09 -5.78357188e-09 3.40730549e-09] [ 4.07624908e-09 4.50687325e-09 3.40730549e-09] [-5.94119127e-09 1.27669863e-09 3.40730549e-09] [ 1.86494219e-09 -5.78357188e-09 3.40730549e-09] [ 4.07624908e-09 4.50687325e-09 3.40730549e-09] [-5.94119127e-09 1.27669863e-09 3.40730549e-09] [ 1.86494219e-09 -5.78357188e-09 3.40730549e-09] [ 4.07624908e-09 4.50687325e-09 3.40730549e-09] [ 2.77480292e-09 3.49243472e-09 -1.57468477e-09] [-4.41193864e-09 6.56832458e-10 -1.57468477e-09] [ 1.63713573e-09 -4.14926717e-09 -1.57468477e-09] [ 2.77480292e-09 3.49243472e-09 -1.57468477e-09] [-4.41193864e-09 6.56832458e-10 -1.57468477e-09] [ 1.63713573e-09 -4.14926717e-09 -1.57468477e-09] [ 2.77480292e-09 3.49243472e-09 -1.57468477e-09] [-4.41193864e-09 6.56832458e-10 -1.57468477e-09] [ 1.63713573e-09 -4.14926717e-09 -1.57468477e-09] [-2.77480292e-09 -3.49243472e-09 1.57468477e-09] [ 4.41193864e-09 -6.56832458e-10 1.57468477e-09] [-1.63713573e-09 4.14926717e-09 1.57468477e-09] [-2.77480292e-09 -3.49243472e-09 1.57468477e-09] [ 4.41193864e-09 -6.56832458e-10 1.57468477e-09] [-1.63713573e-09 4.14926717e-09 1.57468477e-09] [-2.77480292e-09 -3.49243472e-09 1.57468477e-09] [ 4.41193864e-09 -6.56832458e-10 1.57468477e-09] [-1.63713573e-09 4.14926717e-09 1.57468477e-09] [-3.75949765e-09 -4.61909752e-09 -1.45267862e-09] [ 5.88000462e-09 -9.46271711e-10 -1.45267862e-09] [-2.12050697e-09 5.56536923e-09 -1.45267862e-09] [-3.75949765e-09 -4.61909752e-09 -1.45267862e-09] [ 5.88000462e-09 -9.46271711e-10 -1.45267862e-09] [-2.12050697e-09 5.56536923e-09 -1.45267862e-09] [-3.75949765e-09 -4.61909752e-09 -1.45267862e-09] [ 5.88000462e-09 -9.46271711e-10 -1.45267862e-09] [-2.12050697e-09 5.56536923e-09 -1.45267862e-09] [ 3.75949765e-09 4.61909752e-09 1.45267862e-09] [-5.88000462e-09 9.46271711e-10 1.45267862e-09] [ 2.12050697e-09 -5.56536923e-09 1.45267862e-09] [ 3.75949765e-09 4.61909752e-09 1.45267862e-09] [-5.88000462e-09 9.46271711e-10 1.45267862e-09] [ 2.12050697e-09 -5.56536923e-09 1.45267862e-09] [ 3.75949765e-09 4.61909752e-09 1.45267862e-09] [-5.88000462e-09 9.46271711e-10 1.45267862e-09] [ 2.12050697e-09 -5.56536923e-09 1.45267862e-09] [ 2.09697248e-09 -1.31976899e-09 -1.67958715e-09] [ 9.44672299e-11 2.47591593e-09 -1.67958715e-09] [-2.19143971e-09 -1.15614695e-09 -1.67958715e-09] [ 2.09697248e-09 -1.31976899e-09 -1.67958715e-09] [ 9.44672299e-11 2.47591593e-09 -1.67958715e-09] [-2.19143971e-09 -1.15614695e-09 -1.67958715e-09] [ 2.09697248e-09 -1.31976899e-09 -1.67958715e-09] [ 9.44672299e-11 2.47591593e-09 -1.67958715e-09] [-2.19143971e-09 -1.15614695e-09 -1.67958715e-09] [-2.09697248e-09 1.31976899e-09 1.67958715e-09] [-9.44672299e-11 -2.47591593e-09 1.67958715e-09] [ 2.19143971e-09 1.15614695e-09 1.67958715e-09] [-2.09697248e-09 1.31976899e-09 1.67958715e-09] [-9.44672299e-11 -2.47591593e-09 1.67958715e-09] [ 2.19143971e-09 1.15614695e-09 1.67958715e-09] [-2.09697248e-09 1.31976899e-09 1.67958715e-09] [-9.44672299e-11 -2.47591593e-09 1.67958715e-09] [ 2.19143971e-09 1.15614695e-09 1.67958715e-09] [ 3.20118388e-09 -1.59750774e-09 7.24950035e-09] [-2.17109651e-10 3.57106043e-09 7.24950035e-09] [-2.98407423e-09 -1.97355269e-09 7.24950035e-09] [ 3.20118388e-09 -1.59750774e-09 7.24950035e-09] [-2.17109651e-10 3.57106043e-09 7.24950035e-09] [-2.98407423e-09 -1.97355269e-09 7.24950035e-09] [ 3.20118388e-09 -1.59750774e-09 7.24950035e-09] [-2.17109651e-10 3.57106043e-09 7.24950035e-09] [-2.98407423e-09 -1.97355269e-09 7.24950035e-09] [-3.20118388e-09 1.59750774e-09 -7.24950035e-09] [ 2.17109651e-10 -3.57106043e-09 -7.24950035e-09] [ 2.98407423e-09 1.97355269e-09 -7.24950035e-09] [-3.20118388e-09 1.59750774e-09 -7.24950035e-09] [ 2.17109651e-10 -3.57106043e-09 -7.24950035e-09] [ 2.98407423e-09 1.97355269e-09 -7.24950035e-09] [-3.20118388e-09 1.59750774e-09 -7.24950035e-09] [ 2.17109651e-10 -3.57106043e-09 -7.24950035e-09] [ 2.98407423e-09 1.97355269e-09 -7.24950035e-09] [-3.50372869e-32 6.06863610e-32 -1.17125549e-31] [ 7.00745737e-32 -1.21372722e-31 1.17125549e-31] [-5.41379870e-48 -6.44782600e-48 -1.17125549e-31] [ 4.32122105e-26 5.14661131e-26 9.34887148e-10] [ 4.32121755e-26 5.14661738e-26 9.34887148e-10] [ 4.32125259e-26 5.14660524e-26 9.34887148e-10] [-4.32121755e-26 -5.14661738e-26 -9.34887148e-10] [-4.32125259e-26 -5.14661738e-26 -9.34887148e-10] [-4.32125259e-26 -5.14660524e-26 -9.34887148e-10] [-2.61939281e-25 -3.11969284e-25 -5.66696027e-09] [-2.61939316e-25 -3.11969224e-25 -5.66696027e-09] [-2.61939141e-25 -3.11969284e-25 -5.66696027e-09] [ 2.61939316e-25 3.11969224e-25 5.66696027e-09] [ 2.61939351e-25 3.11969284e-25 5.66696027e-09] [ 2.61939421e-25 3.11969163e-25 5.66696027e-09] [-2.64486645e-09 7.80554794e-09 1.05005365e-09] [-5.43736958e-09 -6.19329551e-09 1.05005365e-09] [ 8.08223603e-09 -1.61225244e-09 1.05005365e-09] [-2.64486645e-09 7.80554794e-09 1.05005365e-09] [-5.43736958e-09 -6.19329551e-09 1.05005365e-09] [ 8.08223603e-09 -1.61225244e-09 1.05005365e-09] [-2.64486645e-09 7.80554794e-09 1.05005365e-09] [-5.43736958e-09 -6.19329551e-09 1.05005365e-09] [ 8.08223603e-09 -1.61225244e-09 1.05005365e-09] [ 2.64486645e-09 -7.80554794e-09 -1.05005365e-09] [ 5.43736958e-09 6.19329551e-09 -1.05005365e-09] [-8.08223603e-09 1.61225244e-09 -1.05005365e-09] [ 2.64486645e-09 -7.80554794e-09 -1.05005365e-09] [ 5.43736958e-09 6.19329551e-09 -1.05005365e-09] [-8.08223603e-09 1.61225244e-09 -1.05005365e-09] [ 2.64486645e-09 -7.80554794e-09 -1.05005365e-09] [ 5.43736958e-09 6.19329551e-09 -1.05005365e-09] [-8.08223603e-09 1.61225244e-09 -1.05005365e-09] [ 7.89610130e-10 -1.11029954e-09 1.42362904e-09] [ 5.66742542e-10 1.23897220e-09 1.42362904e-09] [-1.35635267e-09 -1.28672662e-10 1.42362904e-09] [ 7.89610130e-10 -1.11029954e-09 1.42362904e-09] [ 5.66742542e-10 1.23897220e-09 1.42362904e-09] [-1.35635267e-09 -1.28672662e-10 1.42362904e-09] [ 7.89610130e-10 -1.11029954e-09 1.42362904e-09] [ 5.66742542e-10 1.23897220e-09 1.42362904e-09] [-1.35635267e-09 -1.28672662e-10 1.42362904e-09] [-7.89610130e-10 1.11029954e-09 -1.42362904e-09] [-5.66742542e-10 -1.23897220e-09 -1.42362904e-09] [ 1.35635267e-09 1.28672662e-10 -1.42362904e-09] [-7.89610130e-10 1.11029954e-09 -1.42362904e-09] [-5.66742542e-10 -1.23897220e-09 -1.42362904e-09] [ 1.35635267e-09 1.28672662e-10 -1.42362904e-09] [-7.89610130e-10 1.11029954e-09 -1.42362904e-09] [-5.66742542e-10 -1.23897220e-09 -1.42362904e-09] [ 1.35635267e-09 1.28672662e-10 -1.42362904e-09] [ 3.71769316e-09 4.53902340e-09 8.22369356e-09] [-5.78975615e-09 9.50105018e-10 8.22369356e-09] [ 2.07206299e-09 -5.48912842e-09 8.22369356e-09] [ 3.71769316e-09 4.53902340e-09 8.22369356e-09] [-5.78975615e-09 9.50105018e-10 8.22369356e-09] [ 2.07206299e-09 -5.48912842e-09 8.22369356e-09] [ 3.71769316e-09 4.53902340e-09 8.22369356e-09] [-5.78975615e-09 9.50105018e-10 8.22369356e-09] [ 2.07206299e-09 -5.48912842e-09 8.22369356e-09] [-3.71769316e-09 -4.53902340e-09 -8.22369356e-09] [ 5.78975615e-09 -9.50105018e-10 -8.22369356e-09] [-2.07206299e-09 5.48912842e-09 -8.22369356e-09] [-3.71769316e-09 -4.53902340e-09 -8.22369356e-09] [ 5.78975615e-09 -9.50105018e-10 -8.22369356e-09] [-2.07206299e-09 5.48912842e-09 -8.22369356e-09] [-3.71769316e-09 -4.53902340e-09 -8.22369356e-09] [ 5.78975615e-09 -9.50105018e-10 -8.22369356e-09] [-2.07206299e-09 5.48912842e-09 -8.22369356e-09]] stress = [-5.40549423e-12 -5.40549423e-12 -1.46743165e-11 1.14355106e-26 4.10752197e-27 2.17281348e-27] energy per atom = -2.611839791780876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0