element(s): ['C', 'Mn'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9956', '0.72169687', '0.38443603', '0.16644854'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.72169687 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38443603 0.38443603 0.38443603] [0. 0.16644854 0.16644854]] spacegroup = 225 cell = [[11.9956, 0, 0], [0, 11.9956, 0], [0, 0, 11.9956]] ========================================= Step Time Energy fmax BFGS: 0 17:00:33 -701.239848 7.1063 BFGS: 1 17:00:34 -702.987121 7.0832 BFGS: 2 17:00:34 -704.498307 7.0611 BFGS: 3 17:00:35 -705.866453 7.0405 BFGS: 4 17:00:36 -707.142583 7.0216 BFGS: 5 17:00:36 -708.356642 7.0040 BFGS: 6 17:00:37 -709.527177 6.9877 BFGS: 7 17:00:37 -710.666192 6.9725 BFGS: 8 17:00:37 -711.781743 6.9582 BFGS: 9 17:00:38 -712.879408 6.9446 BFGS: 10 17:00:38 -713.963270 6.9326 BFGS: 11 17:00:39 -715.036125 6.9202 BFGS: 12 17:00:40 -716.100085 6.9083 BFGS: 13 17:00:40 -717.156760 6.8968 BFGS: 14 17:00:41 -718.207386 6.8855 BFGS: 15 17:00:41 -719.252921 6.8745 BFGS: 16 17:00:42 -720.294118 6.8638 BFGS: 17 17:00:42 -721.331577 6.8532 BFGS: 18 17:00:43 -722.366585 6.8523 BFGS: 19 17:00:44 -723.399327 6.8419 BFGS: 20 17:00:45 -724.429486 6.8316 BFGS: 21 17:00:46 -725.457311 6.8214 BFGS: 22 17:00:46 -726.483007 6.8112 BFGS: 23 17:00:47 -727.506744 6.8010 BFGS: 24 17:00:47 -728.528662 6.7908 BFGS: 25 17:00:48 -729.548880 6.7805 BFGS: 26 17:00:48 -730.567634 6.7722 BFGS: 27 17:00:49 -731.584919 6.7619 BFGS: 28 17:00:50 -732.600759 6.7515 BFGS: 29 17:00:50 -733.615201 6.7410 BFGS: 30 17:00:51 -734.628284 6.7305 BFGS: 31 17:00:52 -735.640037 6.7199 BFGS: 32 17:00:53 -736.650485 6.7092 BFGS: 33 17:00:54 -737.659646 6.6984 BFGS: 34 17:00:54 -738.667550 6.6880 BFGS: 35 17:00:55 -739.674246 6.6770 BFGS: 36 17:00:55 -740.679675 6.6659 BFGS: 37 17:00:56 -741.683834 6.6546 BFGS: 38 17:00:57 -742.686717 6.6432 BFGS: 39 17:00:58 -743.688313 6.6317 BFGS: 40 17:00:59 -744.688610 6.6200 BFGS: 41 17:01:00 -745.687591 6.6082 BFGS: 42 17:01:00 -746.685237 6.5963 BFGS: 43 17:01:01 -747.681527 6.5841 BFGS: 44 17:01:01 -748.676437 6.5719 BFGS: 45 17:01:02 -749.669939 6.5594 BFGS: 46 17:01:03 -750.662008 6.5468 BFGS: 47 17:01:04 -751.652611 6.5340 BFGS: 48 17:01:05 -752.641718 6.5210 BFGS: 49 17:01:05 -753.629296 6.5078 BFGS: 50 17:01:06 -754.615308 6.4945 BFGS: 51 17:01:07 -755.599719 6.4810 BFGS: 52 17:01:08 -756.582491 6.4672 BFGS: 53 17:01:09 -757.563585 6.4533 BFGS: 54 17:01:09 -758.542961 6.4391 BFGS: 55 17:01:10 -759.520578 6.4248 BFGS: 56 17:01:11 -760.496392 6.4102 BFGS: 57 17:01:11 -761.470361 6.3954 BFGS: 58 17:01:12 -762.442441 6.3804 BFGS: 59 17:01:13 -763.412587 6.3652 BFGS: 60 17:01:14 -764.380752 6.3497 BFGS: 61 17:01:14 -765.346900 6.3350 BFGS: 62 17:01:15 -766.311147 6.3192 BFGS: 63 17:01:16 -767.273258 6.3030 BFGS: 64 17:01:16 -768.233409 6.2896 BFGS: 65 17:01:17 -769.191597 6.2731 BFGS: 66 17:01:17 -770.147501 6.2562 BFGS: 67 17:01:18 -771.101078 6.2390 BFGS: 68 17:01:19 -772.052284 6.2216 BFGS: 69 17:01:20 -773.001917 6.2100 BFGS: 70 17:01:20 -773.949005 6.1924 BFGS: 71 17:01:21 -774.893651 6.1741 BFGS: 72 17:01:22 -775.835751 6.1556 BFGS: 73 17:01:22 -776.775238 6.1368 BFGS: 74 17:01:23 -777.712731 6.1243 BFGS: 75 17:01:23 -778.647358 6.1068 BFGS: 76 17:01:24 -779.579653 6.0871 BFGS: 77 17:01:25 -780.509184 6.0672 BFGS: 78 17:01:26 -781.435878 6.0470 BFGS: 79 17:01:27 -782.359667 6.0265 BFGS: 80 17:01:27 -783.280488 6.0077 BFGS: 81 17:01:28 -784.198559 5.9866 BFGS: 82 17:01:28 -785.113540 5.9652 BFGS: 83 17:01:29 -786.025366 5.9435 BFGS: 84 17:01:30 -786.933976 5.9215 BFGS: 85 17:01:30 -787.839309 5.8992 BFGS: 86 17:01:31 -788.741304 5.8766 BFGS: 87 17:01:33 -789.639903 5.8536 BFGS: 88 17:01:34 -790.535046 5.8303 BFGS: 89 17:01:34 -791.426675 5.8067 BFGS: 90 17:01:35 -792.314728 5.7827 BFGS: 91 17:01:36 -793.199148 5.7584 BFGS: 92 17:01:36 -794.079874 5.7337 BFGS: 93 17:01:37 -794.956935 5.7097 BFGS: 94 17:01:38 -795.830259 5.6844 BFGS: 95 17:01:39 -796.699702 5.6587 BFGS: 96 17:01:40 -797.565207 5.6326 BFGS: 97 17:01:40 -798.426716 5.6061 BFGS: 98 17:01:41 -799.284168 5.5793 BFGS: 99 17:01:41 -800.137583 5.5542 BFGS: 100 17:01:42 -800.987185 5.5286 BFGS: 101 17:01:42 -801.832758 5.5007 BFGS: 102 17:01:43 -802.674094 5.4729 BFGS: 103 17:01:43 -803.511113 5.4442 BFGS: 104 17:01:44 -804.343696 5.4151 BFGS: 105 17:01:44 -805.171780 5.3856 BFGS: 106 17:01:45 -805.995303 5.3558 BFGS: 107 17:01:45 -806.814199 5.3255 BFGS: 108 17:01:46 -807.628427 5.2951 BFGS: 109 17:01:47 -808.437926 5.2640 BFGS: 110 17:01:47 -809.242603 5.2325 BFGS: 111 17:01:48 -810.042394 5.2006 BFGS: 112 17:01:48 -810.837377 5.1715 BFGS: 113 17:01:49 -811.627609 5.1386 BFGS: 114 17:01:50 -812.412785 5.1054 BFGS: 115 17:01:51 -813.192819 5.0718 BFGS: 116 17:01:51 -813.967636 5.0377 BFGS: 117 17:01:52 -814.737163 5.0032 BFGS: 118 17:01:53 -815.501330 4.9682 BFGS: 119 17:01:54 -816.260066 4.9328 BFGS: 120 17:01:55 -817.013300 4.8969 BFGS: 121 17:01:55 -817.760962 4.8606 BFGS: 122 17:01:56 -818.502978 4.8238 BFGS: 123 17:01:57 -819.239278 4.7866 BFGS: 124 17:01:58 -819.969788 4.7489 BFGS: 125 17:01:58 -820.694434 4.7107 BFGS: 126 17:01:58 -821.413144 4.6720 BFGS: 127 17:01:59 -822.126006 4.6339 BFGS: 128 17:01:59 -822.832808 4.5942 BFGS: 129 17:02:00 -823.533454 4.5541 BFGS: 130 17:02:00 -824.227913 4.5168 BFGS: 131 17:02:01 -824.916707 4.4758 BFGS: 132 17:02:01 -825.599028 4.4343 BFGS: 133 17:02:01 -826.274829 4.3922 BFGS: 134 17:02:01 -826.944053 4.3496 BFGS: 135 17:02:02 -827.606635 4.3064 BFGS: 136 17:02:02 -828.262504 4.2628 BFGS: 137 17:02:02 -828.911583 4.2186 BFGS: 138 17:02:03 -829.553795 4.1738 BFGS: 139 17:02:03 -830.189062 4.1286 BFGS: 140 17:02:03 -830.817302 4.0828 BFGS: 141 17:02:03 -831.438433 4.0364 BFGS: 142 17:02:03 -832.052373 3.9895 BFGS: 143 17:02:04 -832.659038 3.9421 BFGS: 144 17:02:04 -833.258343 3.8941 BFGS: 145 17:02:05 -833.850203 3.8455 BFGS: 146 17:02:05 -834.434580 3.7974 BFGS: 147 17:02:06 -835.011409 3.7477 BFGS: 148 17:02:06 -835.580534 3.6974 BFGS: 149 17:02:07 -836.141871 3.6465 BFGS: 150 17:02:07 -836.695331 3.5950 BFGS: 151 17:02:08 -837.240824 3.5430 BFGS: 152 17:02:09 -837.778260 3.4903 BFGS: 153 17:02:10 -838.307547 3.4371 BFGS: 154 17:02:10 -838.828594 3.3832 BFGS: 155 17:02:11 -839.341309 3.3287 BFGS: 156 17:02:11 -839.845761 3.2757 BFGS: 157 17:02:12 -840.341762 3.2200 BFGS: 158 17:02:12 -840.829242 3.1647 BFGS: 159 17:02:12 -841.308076 3.1077 BFGS: 160 17:02:13 -841.778114 3.0501 BFGS: 161 17:02:13 -842.239257 2.9918 BFGS: 162 17:02:13 -842.691408 2.9329 BFGS: 163 17:02:13 -843.134466 2.8733 BFGS: 164 17:02:13 -843.568334 2.8131 BFGS: 165 17:02:14 -843.992910 2.7522 BFGS: 166 17:02:14 -844.408319 2.6941 BFGS: 167 17:02:14 -844.814607 2.6320 BFGS: 168 17:02:15 -845.211226 2.5691 BFGS: 169 17:02:15 -845.598125 2.5055 BFGS: 170 17:02:16 -845.975212 2.4412 BFGS: 171 17:02:16 -846.342388 2.3762 BFGS: 172 17:02:17 -846.699551 2.3105 BFGS: 173 17:02:17 -847.046597 2.2440 BFGS: 174 17:02:18 -847.383418 2.1769 BFGS: 175 17:02:19 -847.709906 2.1090 BFGS: 176 17:02:19 -848.025953 2.0404 BFGS: 177 17:02:20 -848.331449 1.9711 BFGS: 178 17:02:20 -848.626281 1.9010 BFGS: 179 17:02:21 -848.910340 1.8301 BFGS: 180 17:02:21 -849.183510 1.7586 BFGS: 181 17:02:21 -849.445680 1.6862 BFGS: 182 17:02:22 -849.696735 1.6131 BFGS: 183 17:02:22 -849.936558 1.5392 BFGS: 184 17:02:23 -850.165034 1.4645 BFGS: 185 17:02:23 -850.382046 1.3890 BFGS: 186 17:02:24 -850.587475 1.3128 BFGS: 187 17:02:24 -850.781202 1.2357 BFGS: 188 17:02:25 -850.963107 1.1578 BFGS: 189 17:02:25 -851.133070 1.0791 BFGS: 190 17:02:26 -851.290968 0.9996 BFGS: 191 17:02:26 -851.436678 0.9193 BFGS: 192 17:02:27 -851.570379 0.8402 BFGS: 193 17:02:27 -851.691653 0.7581 BFGS: 194 17:02:28 -851.800369 0.6753 BFGS: 195 17:02:28 -851.896399 0.5915 BFGS: 196 17:02:28 -851.979618 0.5069 BFGS: 197 17:02:29 -852.049896 0.4214 BFGS: 198 17:02:29 -852.107106 0.3350 BFGS: 199 17:02:29 -852.151119 0.2477 BFGS: 200 17:02:29 -852.181807 0.1595 BFGS: 201 17:02:30 -852.199042 0.0704 BFGS: 202 17:02:30 -852.203072 0.0133 BFGS: 203 17:02:30 -852.203079 0.0120 BFGS: 204 17:02:30 -852.203112 0.0020 BFGS: 205 17:02:31 -852.203114 0.0005 BFGS: 206 17:02:31 -852.203114 0.0001 BFGS: 207 17:02:32 -852.203114 0.0000 BFGS: 208 17:02:33 -852.203114 0.0000 BFGS: 209 17:02:33 -852.203114 0.0000 BFGS: 210 17:02:34 -852.203114 0.0000 BFGS: 211 17:02:35 -852.203114 0.0000 Minimization converged after 211 steps. Maximum force component: 4.301182057434011e-09 eV/Angstrom Maximum stress component: 9.03151298600534e-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', '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'] basis = [[7.28038420e-01 0.00000000e+00 0.00000000e+00] [2.71961580e-01 1.72483012e-35 4.78294499e-36] [0.00000000e+00 7.28038420e-01 0.00000000e+00] [4.86077818e-36 2.71961580e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 7.28038420e-01] [1.58126195e-35 0.00000000e+00 2.71961580e-01] [7.28038420e-01 5.00000000e-01 5.00000000e-01] [2.71961580e-01 5.00000000e-01 5.00000000e-01] [3.41148276e-35 2.28038420e-01 5.00000000e-01] [3.29021983e-35 7.71961580e-01 5.00000000e-01] [2.35139018e-35 5.00000000e-01 2.28038420e-01] [6.40255760e-36 5.00000000e-01 7.71961580e-01] [2.28038420e-01 8.79232883e-35 5.00000000e-01] [7.71961580e-01 3.51693153e-35 5.00000000e-01] [5.00000000e-01 7.28038420e-01 5.00000000e-01] [5.00000000e-01 2.71961580e-01 5.00000000e-01] [5.00000000e-01 7.91309594e-35 2.28038420e-01] [5.00000000e-01 1.58261919e-34 7.71961580e-01] [2.28038420e-01 5.00000000e-01 7.03386306e-35] [7.71961580e-01 5.00000000e-01 7.03386306e-35] [5.00000000e-01 2.28038420e-01 9.23194527e-35] [5.00000000e-01 7.71961580e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.28038420e-01] [5.00000000e-01 5.00000000e-01 2.71961580e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.49679045e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.91309594e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.14300275e-34] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.83697921e-01 3.83697921e-01 3.83697921e-01] [6.16302079e-01 6.16302079e-01 3.83697921e-01] [6.16302079e-01 3.83697921e-01 6.16302079e-01] [3.83697921e-01 6.16302079e-01 6.16302079e-01] [3.83697921e-01 3.83697921e-01 6.16302079e-01] [6.16302079e-01 6.16302079e-01 6.16302079e-01] [3.83697921e-01 6.16302079e-01 3.83697921e-01] [6.16302079e-01 3.83697921e-01 3.83697921e-01] [3.83697921e-01 8.83697921e-01 8.83697921e-01] [6.16302079e-01 1.16302079e-01 8.83697921e-01] [6.16302079e-01 8.83697921e-01 1.16302079e-01] [3.83697921e-01 1.16302079e-01 1.16302079e-01] [3.83697921e-01 8.83697921e-01 1.16302079e-01] [6.16302079e-01 1.16302079e-01 1.16302079e-01] [3.83697921e-01 1.16302079e-01 8.83697921e-01] [6.16302079e-01 8.83697921e-01 8.83697921e-01] [8.83697921e-01 3.83697921e-01 8.83697921e-01] [1.16302079e-01 6.16302079e-01 8.83697921e-01] [1.16302079e-01 3.83697921e-01 1.16302079e-01] [8.83697921e-01 6.16302079e-01 1.16302079e-01] [8.83697921e-01 3.83697921e-01 1.16302079e-01] [1.16302079e-01 6.16302079e-01 1.16302079e-01] [8.83697921e-01 6.16302079e-01 8.83697921e-01] [1.16302079e-01 3.83697921e-01 8.83697921e-01] [8.83697921e-01 8.83697921e-01 3.83697921e-01] [1.16302079e-01 1.16302079e-01 3.83697921e-01] [1.16302079e-01 8.83697921e-01 6.16302079e-01] [8.83697921e-01 1.16302079e-01 6.16302079e-01] [8.83697921e-01 8.83697921e-01 6.16302079e-01] [1.16302079e-01 1.16302079e-01 6.16302079e-01] [8.83697921e-01 1.16302079e-01 3.83697921e-01] [1.16302079e-01 8.83697921e-01 3.83697921e-01] [1.79213907e-37 1.69080156e-01 1.69080156e-01] [1.61896133e-37 8.30919844e-01 1.69080156e-01] [6.64662281e-38 1.69080156e-01 8.30919844e-01] [0.00000000e+00 8.30919844e-01 8.30919844e-01] [1.69080156e-01 0.00000000e+00 1.69080156e-01] [1.69080156e-01 1.93431234e-34 8.30919844e-01] [8.30919844e-01 0.00000000e+00 1.69080156e-01] [8.30919844e-01 1.58261919e-34 8.30919844e-01] [1.69080156e-01 1.69080156e-01 2.63769865e-35] [8.30919844e-01 1.69080156e-01 2.19808221e-35] [1.69080156e-01 8.30919844e-01 2.98939180e-34] [8.30919844e-01 8.30919844e-01 3.34108495e-34] [0.00000000e+00 6.69080156e-01 6.69080156e-01] [1.97117561e-37 3.30919844e-01 6.69080156e-01] [3.06682584e-37 6.69080156e-01 3.30919844e-01] [0.00000000e+00 3.30919844e-01 3.30919844e-01] [1.69080156e-01 5.00000000e-01 6.69080156e-01] [1.69080156e-01 5.00000000e-01 3.30919844e-01] [8.30919844e-01 5.00000000e-01 6.69080156e-01] [8.30919844e-01 5.00000000e-01 3.30919844e-01] [1.69080156e-01 6.69080156e-01 5.00000000e-01] [8.30919844e-01 6.69080156e-01 5.00000000e-01] [1.69080156e-01 3.30919844e-01 5.00000000e-01] [8.30919844e-01 3.30919844e-01 5.00000000e-01] [5.00000000e-01 1.69080156e-01 6.69080156e-01] [5.00000000e-01 8.30919844e-01 6.69080156e-01] [5.00000000e-01 1.69080156e-01 3.30919844e-01] [5.00000000e-01 8.30919844e-01 3.30919844e-01] [6.69080156e-01 0.00000000e+00 6.69080156e-01] [6.69080156e-01 0.00000000e+00 3.30919844e-01] [3.30919844e-01 0.00000000e+00 6.69080156e-01] [3.30919844e-01 8.79232883e-36 3.30919844e-01] [6.69080156e-01 1.69080156e-01 5.00000000e-01] [3.30919844e-01 1.69080156e-01 5.00000000e-01] [6.69080156e-01 8.30919844e-01 5.00000000e-01] [3.30919844e-01 8.30919844e-01 5.00000000e-01] [5.00000000e-01 6.69080156e-01 1.69080156e-01] [5.00000000e-01 3.30919844e-01 1.69080156e-01] [5.00000000e-01 6.69080156e-01 8.30919844e-01] [5.00000000e-01 3.30919844e-01 8.30919844e-01] [6.69080156e-01 5.00000000e-01 1.69080156e-01] [6.69080156e-01 5.00000000e-01 8.30919844e-01] [3.30919844e-01 5.00000000e-01 1.69080156e-01] [3.30919844e-01 5.00000000e-01 8.30919844e-01] [6.69080156e-01 6.69080156e-01 0.00000000e+00] [3.30919844e-01 6.69080156e-01 0.00000000e+00] [6.69080156e-01 3.30919844e-01 8.79232883e-36] [3.30919844e-01 3.30919844e-01 8.79232883e-35]] cellpar = Cell([[10.952331186424116, 1.8743278953160879e-32, -3.566818502273479e-32], [6.002323435419131e-32, 10.952331186424116, 1.574666697221384e-18], [3.5730783184082126e-32, 1.5746666972213276e-18, 10.952331186424116]]) forces = [[ 4.30118206e-09 7.36083065e-42 -1.40075528e-41] [-4.30118206e-09 -7.36083065e-42 1.40075528e-41] [-5.39991618e-31 4.30118206e-09 6.18400597e-28] [ 3.59994412e-31 -4.30118206e-09 -6.18400597e-28] [ 1.40321363e-41 6.18040603e-28 4.30118206e-09] [-1.40321363e-41 -6.18400597e-28 -4.30118206e-09] [ 4.30118206e-09 7.36083063e-42 -1.79997206e-31] [-4.30118206e-09 -7.36083063e-42 1.79997206e-31] [-1.79997206e-31 4.30118206e-09 6.18400597e-28] [ 1.79997206e-31 -4.30118206e-09 -6.18400597e-28] [ 1.40321363e-41 6.18220600e-28 4.30118206e-09] [-1.40321363e-41 -6.18310598e-28 -4.30118206e-09] [ 4.30118206e-09 7.36083063e-42 -1.79997206e-31] [-4.30118206e-09 -7.36083063e-42 1.79997206e-31] [-3.59994412e-31 4.30118206e-09 6.18400597e-28] [ 3.59994412e-31 -4.30118206e-09 -6.18400597e-28] [ 1.40321363e-41 6.17680608e-28 4.30118206e-09] [-1.40321363e-41 -6.18400597e-28 -4.30118206e-09] [ 4.30118206e-09 7.36083065e-42 -1.40075528e-41] [-4.30118206e-09 -7.36083060e-42 3.59994412e-31] [ 2.35722290e-41 4.30118206e-09 6.18400597e-28] [-2.35722290e-41 -4.30118206e-09 -6.18400597e-28] [ 1.40321363e-41 6.17860605e-28 4.30118206e-09] [-1.40321363e-41 -6.18400597e-28 -4.30118206e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.23994971e-30 1.43997765e-30 -2.28596452e-29] [ 2.22746543e-30 -2.32196396e-29 -2.00696885e-29] [-9.60735088e-30 5.39991618e-30 3.85194021e-29] [ 8.99986031e-30 -2.48846137e-29 1.22398100e-29] [-8.63986589e-30 1.49397681e-29 1.36797877e-29] [-1.93496997e-30 -2.24096522e-29 1.79997206e-29] [-6.83989383e-30 -2.45246193e-29 -3.28944894e-29] [-1.34322915e-29 2.77195697e-29 -1.12498254e-30] [-1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 -1.43684889e-09 1.43684889e-09] [ 1.43684889e-09 1.43684889e-09 1.43684889e-09] [-1.43684889e-09 1.43684889e-09 -1.43684889e-09] [ 1.43684889e-09 -1.43684889e-09 -1.43684889e-09] [ 1.29879743e-41 1.48556269e-09 1.48556269e-09] [-3.29500255e-42 -1.48556269e-09 1.48556269e-09] [ 3.29500255e-42 1.48556269e-09 -1.48556269e-09] [-1.29879743e-41 -1.48556269e-09 -1.48556269e-09] [ 1.48556269e-09 2.13586136e-28 1.48556269e-09] [ 1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [-1.48556269e-09 2.13586136e-28 1.48556269e-09] [-1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [ 1.48556269e-09 1.48556269e-09 2.13586136e-28] [-1.48556269e-09 1.48556269e-09 2.13586136e-28] [ 1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [-1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [ 1.29879743e-41 1.48556269e-09 1.48556269e-09] [-3.29500255e-42 -1.48556269e-09 1.48556269e-09] [ 3.29500255e-42 1.48556269e-09 -1.48556269e-09] [-1.29879743e-41 -1.48556269e-09 -1.48556269e-09] [ 1.48556269e-09 2.13586136e-28 1.48556269e-09] [ 1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [-1.48556269e-09 2.13586136e-28 1.48556269e-09] [-1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [ 1.48556269e-09 1.48556269e-09 2.13586136e-28] [-1.48556269e-09 1.48556269e-09 2.13586136e-28] [ 1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [-1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [ 1.29879743e-41 1.48556269e-09 1.48556269e-09] [-3.29500255e-42 -1.48556269e-09 1.48556269e-09] [ 3.29500255e-42 1.48556269e-09 -1.48556269e-09] [-1.29879743e-41 -1.48556269e-09 -1.48556269e-09] [ 1.48556269e-09 2.13586136e-28 1.48556269e-09] [ 1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [-1.48556269e-09 2.13586136e-28 1.48556269e-09] [-1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [ 1.48556269e-09 1.48556269e-09 2.13586136e-28] [-1.48556269e-09 1.48556269e-09 2.13586136e-28] [ 1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [-1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [ 1.29879743e-41 1.48556269e-09 1.48556269e-09] [-3.29500255e-42 -1.48556269e-09 1.48556269e-09] [ 3.29500255e-42 1.48556269e-09 -1.48556269e-09] [-1.29879743e-41 -1.48556269e-09 -1.48556269e-09] [ 1.48556269e-09 2.13586136e-28 1.48556269e-09] [ 1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [-1.48556269e-09 2.13586136e-28 1.48556269e-09] [-1.48556269e-09 -2.13586136e-28 -1.48556269e-09] [ 1.48556269e-09 1.48556269e-09 2.13586136e-28] [-1.48556269e-09 1.48556269e-09 2.13586136e-28] [ 1.48556269e-09 -1.48556269e-09 -2.13586136e-28] [-1.48556269e-09 -1.48556269e-09 -2.13586136e-28]] stress = [ 9.03151299e-11 9.03151299e-11 9.03151299e-11 -2.49353480e-29 -1.23307238e-33 1.71732731e-52] energy per atom = -7.346578571692541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0