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 11:18:17 -701.239848 7.106283 BFGS: 1 11:18:17 -702.987121 7.083157 BFGS: 2 11:18:18 -704.498307 7.061066 BFGS: 3 11:18:18 -705.866453 7.040527 BFGS: 4 11:18:19 -707.142583 7.021559 BFGS: 5 11:18:19 -708.356642 7.004018 BFGS: 6 11:18:20 -709.527177 6.987720 BFGS: 7 11:18:21 -710.666192 6.972486 BFGS: 8 11:18:22 -711.781743 6.958155 BFGS: 9 11:18:22 -712.879408 6.944586 BFGS: 10 11:18:23 -713.963270 6.932634 BFGS: 11 11:18:24 -715.036125 6.920249 BFGS: 12 11:18:24 -716.100085 6.908315 BFGS: 13 11:18:25 -717.156760 6.896760 BFGS: 14 11:18:26 -718.207386 6.885520 BFGS: 15 11:18:26 -719.252921 6.874542 BFGS: 16 11:18:27 -720.294118 6.863778 BFGS: 17 11:18:27 -721.331577 6.853188 BFGS: 18 11:18:28 -722.366585 6.852298 BFGS: 19 11:18:29 -723.399327 6.841929 BFGS: 20 11:18:30 -724.429486 6.831635 BFGS: 21 11:18:30 -725.457311 6.821392 BFGS: 22 11:18:31 -726.483007 6.811178 BFGS: 23 11:18:31 -727.506744 6.800977 BFGS: 24 11:18:31 -728.528662 6.790770 BFGS: 25 11:18:32 -729.548880 6.780544 BFGS: 26 11:18:34 -730.567634 6.772247 BFGS: 27 11:18:34 -731.584919 6.761870 BFGS: 28 11:18:35 -732.600759 6.751462 BFGS: 29 11:18:35 -733.615201 6.741003 BFGS: 30 11:18:36 -734.628284 6.730478 BFGS: 31 11:18:36 -735.640037 6.719874 BFGS: 32 11:18:37 -736.650485 6.709182 BFGS: 33 11:18:37 -737.659646 6.698392 BFGS: 34 11:18:38 -738.667550 6.687988 BFGS: 35 11:18:39 -739.674246 6.676983 BFGS: 36 11:18:39 -740.679675 6.665857 BFGS: 37 11:18:39 -741.683834 6.654606 BFGS: 38 11:18:40 -742.686717 6.643222 BFGS: 39 11:18:41 -743.688313 6.631702 BFGS: 40 11:18:42 -744.688610 6.620038 BFGS: 41 11:18:42 -745.687591 6.608227 BFGS: 42 11:18:43 -746.685237 6.596263 BFGS: 43 11:18:43 -747.681527 6.584141 BFGS: 44 11:18:44 -748.676437 6.571857 BFGS: 45 11:18:44 -749.669939 6.559407 BFGS: 46 11:18:45 -750.662008 6.546785 BFGS: 47 11:18:45 -751.652611 6.533987 BFGS: 48 11:18:46 -752.641718 6.521009 BFGS: 49 11:18:47 -753.629296 6.507848 BFGS: 50 11:18:48 -754.615308 6.494497 BFGS: 51 11:18:48 -755.599719 6.480955 BFGS: 52 11:18:49 -756.582491 6.467216 BFGS: 53 11:18:50 -757.563585 6.453276 BFGS: 54 11:18:51 -758.542961 6.439131 BFGS: 55 11:18:52 -759.520578 6.424777 BFGS: 56 11:18:52 -760.496392 6.410211 BFGS: 57 11:18:53 -761.470361 6.395429 BFGS: 58 11:18:54 -762.442441 6.380426 BFGS: 59 11:18:54 -763.412587 6.365198 BFGS: 60 11:18:55 -764.380752 6.349742 BFGS: 61 11:18:56 -765.346900 6.335050 BFGS: 62 11:18:56 -766.311147 6.319176 BFGS: 63 11:18:57 -767.273258 6.303038 BFGS: 64 11:18:57 -768.233409 6.289638 BFGS: 65 11:18:58 -769.191597 6.273054 BFGS: 66 11:18:59 -770.147501 6.256186 BFGS: 67 11:18:59 -771.101078 6.239047 BFGS: 68 11:19:00 -772.052284 6.221642 BFGS: 69 11:19:00 -773.001917 6.209979 BFGS: 70 11:19:01 -773.949005 6.192401 BFGS: 71 11:19:01 -774.893651 6.174115 BFGS: 72 11:19:02 -775.835751 6.155606 BFGS: 73 11:19:02 -776.775238 6.136843 BFGS: 74 11:19:03 -777.712731 6.124347 BFGS: 75 11:19:04 -778.647358 6.106757 BFGS: 76 11:19:06 -779.579653 6.087086 BFGS: 77 11:19:07 -780.509184 6.067156 BFGS: 78 11:19:07 -781.435878 6.046953 BFGS: 79 11:19:08 -782.359667 6.026465 BFGS: 80 11:19:09 -783.280488 6.007694 BFGS: 81 11:19:10 -784.198559 5.986601 BFGS: 82 11:19:10 -785.113540 5.965217 BFGS: 83 11:19:11 -786.025366 5.943529 BFGS: 84 11:19:11 -786.933976 5.921528 BFGS: 85 11:19:12 -787.839309 5.899210 BFGS: 86 11:19:13 -788.741304 5.876569 BFGS: 87 11:19:14 -789.639903 5.853601 BFGS: 88 11:19:14 -790.535046 5.830301 BFGS: 89 11:19:15 -791.426675 5.806667 BFGS: 90 11:19:15 -792.314728 5.782694 BFGS: 91 11:19:16 -793.199148 5.758378 BFGS: 92 11:19:17 -794.079874 5.733715 BFGS: 93 11:19:18 -794.956935 5.709713 BFGS: 94 11:19:19 -795.830259 5.684381 BFGS: 95 11:19:19 -796.699702 5.658670 BFGS: 96 11:19:20 -797.565207 5.632589 BFGS: 97 11:19:20 -798.426716 5.606140 BFGS: 98 11:19:21 -799.284168 5.579322 BFGS: 99 11:19:22 -800.137583 5.554157 BFGS: 100 11:19:23 -800.987185 5.528602 BFGS: 101 11:19:24 -801.832758 5.500690 BFGS: 102 11:19:25 -802.674094 5.472890 BFGS: 103 11:19:25 -803.511113 5.444198 BFGS: 104 11:19:26 -804.343696 5.415113 BFGS: 105 11:19:27 -805.171780 5.385631 BFGS: 106 11:19:28 -805.995303 5.355750 BFGS: 107 11:19:28 -806.814199 5.325465 BFGS: 108 11:19:29 -807.628427 5.295113 BFGS: 109 11:19:30 -808.437926 5.264012 BFGS: 110 11:19:30 -809.242603 5.232496 BFGS: 111 11:19:30 -810.042394 5.200562 BFGS: 112 11:19:31 -810.837377 5.171527 BFGS: 113 11:19:31 -811.627609 5.138648 BFGS: 114 11:19:32 -812.412785 5.105416 BFGS: 115 11:19:33 -813.192819 5.071771 BFGS: 116 11:19:33 -813.967636 5.037694 BFGS: 117 11:19:34 -814.737163 5.003178 BFGS: 118 11:19:34 -815.501330 4.968217 BFGS: 119 11:19:35 -816.260066 4.932808 BFGS: 120 11:19:36 -817.013300 4.896945 BFGS: 121 11:19:36 -817.760962 4.860625 BFGS: 122 11:19:37 -818.502978 4.823844 BFGS: 123 11:19:38 -819.239278 4.786597 BFGS: 124 11:19:39 -819.969788 4.748881 BFGS: 125 11:19:40 -820.694434 4.710691 BFGS: 126 11:19:40 -821.413144 4.672022 BFGS: 127 11:19:41 -822.126006 4.633900 BFGS: 128 11:19:41 -822.832808 4.594241 BFGS: 129 11:19:42 -823.533454 4.554118 BFGS: 130 11:19:43 -824.227913 4.516850 BFGS: 131 11:19:44 -824.916707 4.475821 BFGS: 132 11:19:45 -825.599028 4.434262 BFGS: 133 11:19:46 -826.274829 4.392175 BFGS: 134 11:19:46 -826.944053 4.349560 BFGS: 135 11:19:47 -827.606635 4.306420 BFGS: 136 11:19:48 -828.262504 4.262754 BFGS: 137 11:19:49 -828.911583 4.218558 BFGS: 138 11:19:50 -829.553795 4.173830 BFGS: 139 11:19:50 -830.189062 4.128565 BFGS: 140 11:19:51 -830.817302 4.082761 BFGS: 141 11:19:52 -831.438433 4.036412 BFGS: 142 11:19:53 -832.052373 3.989514 BFGS: 143 11:19:54 -832.659038 3.942062 BFGS: 144 11:19:55 -833.258343 3.894052 BFGS: 145 11:19:55 -833.850203 3.845479 BFGS: 146 11:19:56 -834.434580 3.797373 BFGS: 147 11:19:57 -835.011409 3.747679 BFGS: 148 11:19:58 -835.580534 3.697383 BFGS: 149 11:19:59 -836.141871 3.646506 BFGS: 150 11:20:00 -836.695331 3.595042 BFGS: 151 11:20:01 -837.240824 3.542986 BFGS: 152 11:20:02 -837.778260 3.490333 BFGS: 153 11:20:02 -838.307547 3.437078 BFGS: 154 11:20:03 -838.828594 3.383216 BFGS: 155 11:20:04 -839.341309 3.328741 BFGS: 156 11:20:04 -839.845761 3.275729 BFGS: 157 11:20:05 -840.341762 3.220003 BFGS: 158 11:20:06 -840.829242 3.164691 BFGS: 159 11:20:06 -841.308076 3.107706 BFGS: 160 11:20:07 -841.778114 3.050084 BFGS: 161 11:20:08 -842.239257 2.991820 BFGS: 162 11:20:09 -842.691408 2.932906 BFGS: 163 11:20:09 -843.134466 2.873338 BFGS: 164 11:20:10 -843.568334 2.813110 BFGS: 165 11:20:10 -843.992910 2.752215 BFGS: 166 11:20:11 -844.408319 2.694055 BFGS: 167 11:20:12 -844.814607 2.632018 BFGS: 168 11:20:13 -845.211226 2.569102 BFGS: 169 11:20:14 -845.598125 2.505507 BFGS: 170 11:20:14 -845.975212 2.441201 BFGS: 171 11:20:15 -846.342388 2.376192 BFGS: 172 11:20:16 -846.699551 2.310473 BFGS: 173 11:20:17 -847.046597 2.244042 BFGS: 174 11:20:17 -847.383418 2.176891 BFGS: 175 11:20:18 -847.709906 2.109016 BFGS: 176 11:20:18 -848.025953 2.040410 BFGS: 177 11:20:19 -848.331449 1.971067 BFGS: 178 11:20:20 -848.626281 1.900981 BFGS: 179 11:20:21 -848.910340 1.830145 BFGS: 180 11:20:21 -849.183510 1.758554 BFGS: 181 11:20:22 -849.445680 1.686200 BFGS: 182 11:20:22 -849.696735 1.613078 BFGS: 183 11:20:23 -849.936558 1.539180 BFGS: 184 11:20:24 -850.165034 1.464500 BFGS: 185 11:20:25 -850.382046 1.389031 BFGS: 186 11:20:26 -850.587475 1.312766 BFGS: 187 11:20:26 -850.781202 1.235699 BFGS: 188 11:20:27 -850.963107 1.157822 BFGS: 189 11:20:27 -851.133070 1.079128 BFGS: 190 11:20:28 -851.290968 0.999610 BFGS: 191 11:20:28 -851.436678 0.919261 BFGS: 192 11:20:29 -851.570379 0.840192 BFGS: 193 11:20:29 -851.691653 0.758125 BFGS: 194 11:20:30 -851.800369 0.675258 BFGS: 195 11:20:30 -851.896399 0.591502 BFGS: 196 11:20:30 -851.979618 0.506890 BFGS: 197 11:20:31 -852.049896 0.421390 BFGS: 198 11:20:31 -852.107106 0.335005 BFGS: 199 11:20:32 -852.151119 0.247716 BFGS: 200 11:20:32 -852.181807 0.159513 BFGS: 201 11:20:32 -852.199042 0.070371 BFGS: 202 11:20:33 -852.203072 0.013283 BFGS: 203 11:20:33 -852.203079 0.012049 BFGS: 204 11:20:34 -852.203112 0.001968 BFGS: 205 11:20:34 -852.203114 0.000508 BFGS: 206 11:20:35 -852.203114 0.000074 BFGS: 207 11:20:35 -852.203114 0.000040 BFGS: 208 11:20:36 -852.203114 0.000004 BFGS: 209 11:20:36 -852.203114 0.000001 BFGS: 210 11:20:36 -852.203114 0.000000 BFGS: 211 11:20:37 -852.203114 0.000000 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