element(s): ['F', 'I'] AFLOW prototype label: A5B_mC120_15_e12f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6517', '0.45842305', '1.5208955', '127.6602', '0.74365727', '0.0025570237', '0.65344788', '0.53583903', '0.80101086', '0.48052903', '0.53314064', '0.66303546', '0.7236138', '0.83599183', '0.91227143', '0.76036868', '0.046789159', '0.0073173258', '0.91898955', '0.88637847', '0.0088772038', '0.82163968', '0.99968363', '0.8753355', '0.66475537', '0.16426058', '0.8728556', '0.5045519', '0.90154687', '0.62274475', '0.58554497', '0.15142228', '0.71535176', '0.69986145', '0.86289838', '0.72086067', '0.62107429', '0.9295729', '0.58427871', '0.50321457', '0.21536097', '0.57865321', '0.80287935', '0.055970422', '0.94662414', '0.61809074', '0.06128422', '0.65393483'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I'] representative atom coordinates = [[0. 0.74365727 0.25 ] [0.15344788 0.03583903 0.80101086] [0.98052903 0.03314064 0.66303546] [0.2236138 0.33599183 0.91227143] [0.26036868 0.54678916 0.00731733] [0.41898955 0.38637847 0.0088772 ] [0.32163968 0.49968363 0.8753355 ] [0.16475537 0.66426058 0.8728556 ] [0.0045519 0.40154687 0.62274475] [0.08554497 0.65142228 0.71535176] [0.19986145 0.36289838 0.72086067] [0.62107429 0.9295729 0.58427871] [0.00321457 0.71536097 0.57865321] [0. 0.00255702 0.25 ] [0.30287935 0.55597042 0.94662414] [0.11809074 0.56128422 0.65393483]] spacegroup = 15 cell = [[15.6517, 0, 0], [0, 7.1751, 0], [-14.544069672637, 0, 18.844867166353]] ========================================= Step Time Energy fmax BFGS: 0 13:01:18 1745.848637 52.390236 BFGS: 1 13:01:18 1569.733882 46.772844 BFGS: 2 13:01:19 1419.405311 43.793479 BFGS: 3 13:01:19 1321.442123 41.932984 BFGS: 4 13:01:19 1247.211679 40.708299 BFGS: 5 13:01:19 1186.674954 39.702951 BFGS: 6 13:01:19 1133.982674 38.737447 BFGS: 7 13:01:19 1086.173317 37.702536 BFGS: 8 13:01:20 1041.665374 36.563522 BFGS: 9 13:01:20 999.534013 35.292399 BFGS: 10 13:01:21 959.141048 33.898112 BFGS: 11 13:01:22 920.135492 32.382387 BFGS: 12 13:01:22 882.239991 30.765613 BFGS: 13 13:01:23 845.728064 29.092961 BFGS: 14 13:01:23 814.039648 27.562073 BFGS: 15 13:01:24 786.251405 26.185291 BFGS: 16 13:01:24 761.582229 24.943343 BFGS: 17 13:01:24 739.418789 23.829771 BFGS: 18 13:01:25 719.288591 22.817609 BFGS: 19 13:01:26 700.835994 21.897387 BFGS: 20 13:01:26 683.809138 21.051803 BFGS: 21 13:01:26 668.002932 20.271151 BFGS: 22 13:01:26 653.257645 19.545489 BFGS: 23 13:01:27 639.444679 18.869598 BFGS: 24 13:01:27 626.464714 18.232518 BFGS: 25 13:01:27 614.234074 17.631647 BFGS: 26 13:01:28 602.674103 17.064103 BFGS: 27 13:01:28 591.734681 16.523317 BFGS: 28 13:01:28 581.366290 16.009903 BFGS: 29 13:01:29 571.526657 15.522072 BFGS: 30 13:01:29 562.175478 15.056258 BFGS: 31 13:01:29 553.267492 14.611196 BFGS: 32 13:01:30 544.778180 14.185500 BFGS: 33 13:01:30 536.681378 13.779841 BFGS: 34 13:01:30 528.949087 13.391624 BFGS: 35 13:01:30 521.555467 13.023167 BFGS: 36 13:01:31 514.475060 12.763914 BFGS: 37 13:01:31 507.683891 12.690751 BFGS: 38 13:01:31 501.163824 12.620246 BFGS: 39 13:01:31 494.893550 12.551206 BFGS: 40 13:01:32 488.855706 12.482754 BFGS: 41 13:01:32 483.033930 12.415959 BFGS: 42 13:01:32 477.410693 12.350637 BFGS: 43 13:01:32 471.972800 12.285813 BFGS: 44 13:01:32 466.703754 12.222895 BFGS: 45 13:01:33 461.591488 12.160757 BFGS: 46 13:01:33 456.625163 12.098649 BFGS: 47 13:01:33 451.790421 12.037390 BFGS: 48 13:01:33 447.074949 11.977677 BFGS: 49 13:01:34 442.474199 11.919062 BFGS: 50 13:01:34 437.978588 11.861885 BFGS: 51 13:01:34 433.577698 11.804341 BFGS: 52 13:01:35 429.267792 11.746545 BFGS: 53 13:01:35 425.043510 11.689295 BFGS: 54 13:01:35 420.899681 11.632887 BFGS: 55 13:01:35 416.831009 11.578699 BFGS: 56 13:01:35 412.834844 11.523034 BFGS: 57 13:01:36 408.905898 11.467313 BFGS: 58 13:01:36 405.039553 11.409208 BFGS: 59 13:01:36 401.232744 11.352394 BFGS: 60 13:01:36 397.485825 11.294851 BFGS: 61 13:01:36 393.797314 11.237118 BFGS: 62 13:01:37 390.165496 11.178669 BFGS: 63 13:01:37 386.587763 11.119374 BFGS: 64 13:01:37 383.061465 11.061518 BFGS: 65 13:01:37 379.583782 11.004990 BFGS: 66 13:01:38 376.155280 10.945162 BFGS: 67 13:01:38 372.776625 10.885142 BFGS: 68 13:01:38 369.446758 10.825561 BFGS: 69 13:01:38 366.164706 10.764995 BFGS: 70 13:01:38 362.928468 10.704260 BFGS: 71 13:01:39 359.736528 10.641231 BFGS: 72 13:01:39 356.586031 10.580088 BFGS: 73 13:01:39 353.477326 10.518128 BFGS: 74 13:01:39 350.409654 10.455728 BFGS: 75 13:01:39 347.382103 10.393068 BFGS: 76 13:01:39 344.393130 10.330267 BFGS: 77 13:01:39 341.441945 10.267328 BFGS: 78 13:01:39 338.527113 10.203419 BFGS: 79 13:01:40 335.646756 10.141018 BFGS: 80 13:01:40 332.801041 10.077707 BFGS: 81 13:01:40 329.989596 10.014420 BFGS: 82 13:01:40 327.211767 9.951221 BFGS: 83 13:01:40 324.466678 9.888181 BFGS: 84 13:01:41 321.753508 9.825356 BFGS: 85 13:01:41 319.071946 9.764507 BFGS: 86 13:01:41 316.421948 9.702666 BFGS: 87 13:01:41 313.802720 9.643031 BFGS: 88 13:01:41 311.214751 9.580451 BFGS: 89 13:01:42 308.657842 9.518836 BFGS: 90 13:01:42 306.132169 9.458871 BFGS: 91 13:01:42 303.637579 9.398093 BFGS: 92 13:01:42 301.173981 9.338866 BFGS: 93 13:01:42 298.740736 9.279105 BFGS: 94 13:01:42 296.339040 9.220067 BFGS: 95 13:01:42 293.968905 9.161732 BFGS: 96 13:01:42 291.630166 9.103923 BFGS: 97 13:01:43 289.321044 9.047771 BFGS: 98 13:01:43 287.043235 8.990946 BFGS: 99 13:01:43 284.794615 8.936062 BFGS: 100 13:01:43 282.575959 8.881522 BFGS: 101 13:01:43 280.388081 8.826009 BFGS: 102 13:01:43 278.228727 8.773292 BFGS: 103 13:01:43 276.099098 8.721225 BFGS: 104 13:01:43 273.998892 8.669748 BFGS: 105 13:01:44 271.936066 8.619897 BFGS: 106 13:01:44 269.910254 8.570306 BFGS: 107 13:01:44 267.920209 8.522128 BFGS: 108 13:01:44 265.963794 8.474694 BFGS: 109 13:01:44 264.041086 8.428812 BFGS: 110 13:01:44 262.150911 8.383704 BFGS: 111 13:01:44 260.292008 8.339657 BFGS: 112 13:01:44 258.462690 8.295753 BFGS: 113 13:01:44 256.661673 8.253115 BFGS: 114 13:01:44 254.888171 8.212129 BFGS: 115 13:01:45 253.140062 8.170250 BFGS: 116 13:01:45 251.418374 8.129219 BFGS: 117 13:01:45 249.722207 8.088910 BFGS: 118 13:01:45 248.050341 8.049561 BFGS: 119 13:01:45 246.401806 8.010590 BFGS: 120 13:01:45 244.775999 7.972255 BFGS: 121 13:01:45 243.171785 7.934971 BFGS: 122 13:01:45 241.587967 7.897866 BFGS: 123 13:01:45 240.024416 7.861353 BFGS: 124 13:01:46 238.480364 7.825405 BFGS: 125 13:01:46 236.955035 7.790199 BFGS: 126 13:01:46 235.447390 7.755727 BFGS: 127 13:01:46 233.957053 7.721968 BFGS: 128 13:01:46 232.483337 7.688111 BFGS: 129 13:01:46 231.025623 7.655675 BFGS: 130 13:01:46 229.583110 7.633254 BFGS: 131 13:01:46 228.155433 7.611728 BFGS: 132 13:01:46 226.742041 7.589694 BFGS: 133 13:01:47 225.342193 7.567815 BFGS: 134 13:01:47 223.956026 7.545312 BFGS: 135 13:01:47 222.582886 7.522825 BFGS: 136 13:01:47 221.222416 7.500328 BFGS: 137 13:01:47 219.874184 7.477831 BFGS: 138 13:01:47 218.537786 7.455335 BFGS: 139 13:01:47 217.212840 7.432847 BFGS: 140 13:01:47 215.898981 7.410429 BFGS: 141 13:01:48 214.595703 7.388948 BFGS: 142 13:01:48 213.302654 7.367335 BFGS: 143 13:01:48 212.019604 7.345180 BFGS: 144 13:01:48 210.746210 7.322666 BFGS: 145 13:01:48 209.482244 7.300808 BFGS: 146 13:01:48 208.227170 7.278329 BFGS: 147 13:01:48 206.981062 7.255850 BFGS: 148 13:01:49 205.743616 7.233701 BFGS: 149 13:01:49 204.514207 7.211242 BFGS: 150 13:01:49 203.293166 7.188822 BFGS: 151 13:01:49 202.080023 7.166391 BFGS: 152 13:01:49 200.873937 7.143852 BFGS: 153 13:01:50 199.675517 7.121439 BFGS: 154 13:01:50 198.484501 7.099064 BFGS: 155 13:01:50 197.300854 7.076711 BFGS: 156 13:01:50 196.124358 7.055407 BFGS: 157 13:01:50 194.955078 7.034164 BFGS: 158 13:01:50 193.792492 7.011671 BFGS: 159 13:01:50 192.636629 6.989317 BFGS: 160 13:01:51 191.487331 6.966984 BFGS: 161 13:01:51 190.344353 6.944801 BFGS: 162 13:01:51 189.207355 6.922421 BFGS: 163 13:01:51 188.076347 6.900144 BFGS: 164 13:01:51 186.951150 6.877940 BFGS: 165 13:01:51 185.831635 6.856362 BFGS: 166 13:01:51 184.717607 6.834123 BFGS: 167 13:01:51 183.609251 6.811906 BFGS: 168 13:01:52 182.506450 6.789713 BFGS: 169 13:01:52 181.409093 6.767542 BFGS: 170 13:01:52 180.317076 6.745392 BFGS: 171 13:01:52 179.230297 6.723178 BFGS: 172 13:01:52 178.148579 6.701725 BFGS: 173 13:01:52 177.071768 6.679587 BFGS: 174 13:01:52 175.999919 6.657482 BFGS: 175 13:01:52 174.932944 6.635409 BFGS: 176 13:01:53 173.870755 6.613545 BFGS: 177 13:01:53 172.813276 6.591780 BFGS: 178 13:01:53 171.760450 6.569702 BFGS: 179 13:01:53 170.712176 6.547704 BFGS: 180 13:01:53 169.668386 6.525727 BFGS: 181 13:01:53 168.629014 6.503774 BFGS: 182 13:01:53 167.593994 6.481843 BFGS: 183 13:01:53 166.563267 6.459935 BFGS: 184 13:01:54 165.536755 6.438114 BFGS: 185 13:01:54 164.514244 6.416236 BFGS: 186 13:01:54 163.495866 6.394386 BFGS: 187 13:01:54 162.481571 6.372563 BFGS: 188 13:01:54 161.471312 6.350766 BFGS: 189 13:01:54 160.465044 6.328994 BFGS: 190 13:01:54 159.462723 6.307250 BFGS: 191 13:01:54 158.464295 6.285759 BFGS: 192 13:01:54 157.469501 6.265480 BFGS: 193 13:01:55 156.478632 6.243744 BFGS: 194 13:01:55 155.491581 6.222049 BFGS: 195 13:01:55 154.508314 6.200387 BFGS: 196 13:01:55 153.528772 6.178882 BFGS: 197 13:01:55 152.552443 6.157274 BFGS: 198 13:01:55 151.579843 6.135727 BFGS: 199 13:01:55 150.610932 6.113661 BFGS: 200 13:01:55 149.645452 6.092121 BFGS: 201 13:01:56 148.683645 6.070626 BFGS: 202 13:01:56 147.725499 6.049168 BFGS: 203 13:01:56 146.771000 6.027807 BFGS: 204 13:01:56 145.820008 6.006638 BFGS: 205 13:01:56 144.872573 5.985195 BFGS: 206 13:01:56 143.928641 5.963621 BFGS: 207 13:01:56 142.988124 5.943116 BFGS: 208 13:01:57 142.051098 5.921821 BFGS: 209 13:01:57 141.117651 5.900976 BFGS: 210 13:01:57 140.187559 5.880225 BFGS: 211 13:01:57 139.260979 5.859133 BFGS: 212 13:01:57 138.338039 5.837783 BFGS: 213 13:01:58 137.418626 5.816372 BFGS: 214 13:01:58 136.502713 5.795352 BFGS: 215 13:01:58 135.590368 5.775265 BFGS: 216 13:01:58 134.681694 5.755286 BFGS: 217 13:01:58 133.776774 5.734409 BFGS: 218 13:01:58 132.875498 5.713583 BFGS: 219 13:01:58 131.977815 5.692965 BFGS: 220 13:01:58 131.083562 5.672282 BFGS: 221 13:01:58 130.192802 5.651665 BFGS: 222 13:01:59 129.305611 5.631164 BFGS: 223 13:01:59 128.421765 5.610267 BFGS: 224 13:01:59 127.541423 5.589895 BFGS: 225 13:01:59 126.664839 5.570168 BFGS: 226 13:01:59 125.791959 5.550337 BFGS: 227 13:01:59 124.922878 5.530021 BFGS: 228 13:01:59 124.057446 5.510605 BFGS: 229 13:01:59 123.195639 5.490516 BFGS: 230 13:01:59 122.337580 5.470559 BFGS: 231 13:02:00 121.483165 5.450651 BFGS: 232 13:02:00 120.632373 5.430804 BFGS: 233 13:02:00 119.785273 5.411233 BFGS: 234 13:02:00 118.941758 5.391445 BFGS: 235 13:02:00 118.101912 5.371868 BFGS: 236 13:02:00 117.265842 5.352388 BFGS: 237 13:02:00 116.433542 5.333003 BFGS: 238 13:02:00 115.605006 5.313714 BFGS: 239 13:02:00 114.780225 5.294521 BFGS: 240 13:02:01 113.959189 5.275425 BFGS: 241 13:02:01 113.141888 5.256427 BFGS: 242 13:02:01 112.328308 5.237528 BFGS: 243 13:02:01 111.518437 5.218722 BFGS: 244 13:02:01 110.712212 5.200581 BFGS: 245 13:02:01 109.909424 5.183224 BFGS: 246 13:02:02 109.110230 5.164874 BFGS: 247 13:02:02 108.314692 5.146289 BFGS: 248 13:02:02 107.522573 5.127914 BFGS: 249 13:02:02 106.733882 5.109629 BFGS: 250 13:02:02 105.948801 5.091451 BFGS: 251 13:02:02 105.167285 5.073601 BFGS: 252 13:02:02 104.389008 5.055822 BFGS: 253 13:02:02 103.614261 5.038086 BFGS: 254 13:02:02 102.843050 5.020304 BFGS: 255 13:02:02 102.075376 5.002670 BFGS: 256 13:02:03 101.311206 4.985133 BFGS: 257 13:02:03 100.550516 4.967699 BFGS: 258 13:02:03 99.793280 4.950476 BFGS: 259 13:02:03 99.039471 4.935371 BFGS: 260 13:02:03 98.288963 4.920370 BFGS: 261 13:02:03 97.541706 4.905067 BFGS: 262 13:02:03 96.797600 4.889775 BFGS: 263 13:02:03 96.056840 4.874559 BFGS: 264 13:02:03 95.319476 4.859367 BFGS: 265 13:02:03 94.585477 4.844222 BFGS: 266 13:02:03 93.854780 4.829128 BFGS: 267 13:02:04 93.127285 4.814081 BFGS: 268 13:02:04 92.402924 4.799093 BFGS: 269 13:02:04 91.681552 4.784568 BFGS: 270 13:02:04 90.963234 4.769598 BFGS: 271 13:02:04 90.248043 4.754715 BFGS: 272 13:02:04 89.535939 4.739906 BFGS: 273 13:02:04 88.826890 4.725456 BFGS: 274 13:02:04 88.120907 4.710895 BFGS: 275 13:02:04 87.417969 4.696171 BFGS: 276 13:02:04 86.718000 4.681511 BFGS: 277 13:02:05 86.020980 4.666895 BFGS: 278 13:02:05 85.326863 4.652321 BFGS: 279 13:02:05 84.635664 4.637800 BFGS: 280 13:02:05 83.947351 4.623325 BFGS: 281 13:02:05 83.261869 4.608892 BFGS: 282 13:02:05 82.579196 4.594500 BFGS: 283 13:02:05 81.899306 4.580148 BFGS: 284 13:02:05 81.222176 4.565838 BFGS: 285 13:02:05 80.547780 4.551568 BFGS: 286 13:02:06 79.876094 4.537338 BFGS: 287 13:02:06 79.207099 4.523148 BFGS: 288 13:02:06 78.540659 4.508998 BFGS: 289 13:02:06 77.876750 4.494871 BFGS: 290 13:02:06 77.215469 4.480849 BFGS: 291 13:02:06 76.556803 4.466511 BFGS: 292 13:02:06 75.900589 4.452384 BFGS: 293 13:02:06 75.246894 4.438420 BFGS: 294 13:02:06 74.595741 4.424455 BFGS: 295 13:02:06 73.947084 4.410787 BFGS: 296 13:02:07 73.300936 4.396963 BFGS: 297 13:02:07 72.657275 4.383074 BFGS: 298 13:02:07 72.016069 4.369874 BFGS: 299 13:02:07 71.377140 4.356136 BFGS: 300 13:02:07 70.740635 4.342417 BFGS: 301 13:02:07 70.106534 4.328737 BFGS: 302 13:02:07 69.474817 4.315095 BFGS: 303 13:02:07 68.845464 4.301490 BFGS: 304 13:02:07 68.218454 4.287923 BFGS: 305 13:02:07 67.593768 4.274393 BFGS: 306 13:02:08 66.971389 4.260899 BFGS: 307 13:02:08 66.351297 4.247442 BFGS: 308 13:02:08 65.733462 4.234034 BFGS: 309 13:02:08 65.117832 4.220656 BFGS: 310 13:02:08 64.504452 4.207310 BFGS: 311 13:02:08 63.893293 4.194000 BFGS: 312 13:02:08 63.284338 4.180724 BFGS: 313 13:02:08 62.677572 4.167483 BFGS: 314 13:02:08 62.072979 4.154278 BFGS: 315 13:02:08 61.470543 4.141107 BFGS: 316 13:02:09 60.870250 4.127971 BFGS: 317 13:02:09 60.272083 4.114869 BFGS: 318 13:02:09 59.676028 4.101802 BFGS: 319 13:02:09 59.082072 4.088769 BFGS: 320 13:02:09 58.490199 4.075780 BFGS: 321 13:02:09 57.900367 4.063422 BFGS: 322 13:02:09 57.312560 4.050439 BFGS: 323 13:02:09 56.726795 4.037537 BFGS: 324 13:02:09 56.143058 4.024663 BFGS: 325 13:02:09 55.561336 4.011821 BFGS: 326 13:02:10 54.981617 3.999007 BFGS: 327 13:02:10 54.403862 3.986459 BFGS: 328 13:02:10 53.828089 3.973683 BFGS: 329 13:02:10 53.254285 3.960973 BFGS: 330 13:02:10 52.682372 3.949194 BFGS: 331 13:02:10 52.112289 3.936483 BFGS: 332 13:02:10 51.544147 3.923832 BFGS: 333 13:02:10 50.977933 3.911215 BFGS: 334 13:02:10 50.413612 3.898702 BFGS: 335 13:02:10 49.851173 3.886456 BFGS: 336 13:02:11 49.290515 3.874078 BFGS: 337 13:02:11 48.731735 3.861587 BFGS: 338 13:02:11 48.174835 3.849118 BFGS: 339 13:02:11 47.619805 3.836699 BFGS: 340 13:02:11 47.066624 3.824555 BFGS: 341 13:02:11 46.515263 3.812352 BFGS: 342 13:02:11 45.965745 3.799985 BFGS: 343 13:02:11 45.418057 3.787685 BFGS: 344 13:02:11 44.872191 3.775413 BFGS: 345 13:02:11 44.328137 3.763175 BFGS: 346 13:02:11 43.785888 3.750978 BFGS: 347 13:02:12 43.245410 3.738879 BFGS: 348 13:02:12 42.706809 3.726756 BFGS: 349 13:02:12 42.170009 3.714640 BFGS: 350 13:02:12 41.634924 3.702565 BFGS: 351 13:02:12 41.101521 3.690510 BFGS: 352 13:02:12 40.569885 3.678489 BFGS: 353 13:02:12 40.039999 3.666501 BFGS: 354 13:02:12 39.511854 3.654546 BFGS: 355 13:02:12 38.985445 3.643044 BFGS: 356 13:02:13 38.460763 3.631986 BFGS: 357 13:02:13 37.937803 3.620960 BFGS: 358 13:02:13 37.416556 3.609967 BFGS: 359 13:02:13 36.897017 3.599006 BFGS: 360 13:02:13 36.379178 3.588003 BFGS: 361 13:02:13 35.863017 3.578028 BFGS: 362 13:02:13 35.348470 3.567703 BFGS: 363 13:02:13 34.835633 3.556860 BFGS: 364 13:02:13 34.324475 3.546059 BFGS: 365 13:02:13 33.814993 3.535098 BFGS: 366 13:02:13 33.307141 3.525322 BFGS: 367 13:02:14 32.801027 3.514707 BFGS: 368 13:02:14 32.296481 3.504004 BFGS: 369 13:02:14 31.793563 3.493322 BFGS: 370 13:02:14 31.292243 3.482724 BFGS: 371 13:02:14 30.792510 3.472083 BFGS: 372 13:02:14 30.294414 3.461469 BFGS: 373 13:02:14 29.797947 3.450882 BFGS: 374 13:02:14 29.303103 3.440320 BFGS: 375 13:02:14 28.809877 3.429781 BFGS: 376 13:02:14 28.318261 3.419281 BFGS: 377 13:02:15 27.828246 3.408927 BFGS: 378 13:02:15 27.339811 3.398731 BFGS: 379 13:02:15 26.852964 3.388262 BFGS: 380 13:02:15 26.367709 3.377850 BFGS: 381 13:02:15 25.884039 3.367465 BFGS: 382 13:02:15 25.401947 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-101.329507 0.037837 BFGS: 1416 13:03:56 -101.330197 0.036946 BFGS: 1417 13:03:56 -101.330891 0.036058 BFGS: 1418 13:03:56 -101.332058 0.035048 BFGS: 1419 13:03:57 -101.333816 0.042209 BFGS: 1420 13:03:57 -101.335511 0.046941 BFGS: 1421 13:03:57 -101.337017 0.046471 BFGS: 1422 13:03:57 -101.338079 0.041556 BFGS: 1423 13:03:57 -101.338813 0.036305 BFGS: 1424 13:03:57 -101.341222 0.025077 BFGS: 1425 13:03:57 -101.342800 0.027962 BFGS: 1426 13:03:57 -101.344203 0.028906 BFGS: 1427 13:03:57 -101.345536 0.031108 BFGS: 1428 13:03:57 -101.346765 0.033453 BFGS: 1429 13:03:57 -101.347870 0.034887 BFGS: 1430 13:03:58 -101.348870 0.035341 BFGS: 1431 13:03:58 -101.349932 0.034715 BFGS: 1432 13:03:58 -101.350912 0.034146 BFGS: 1433 13:03:58 -101.351916 0.032020 BFGS: 1434 13:03:58 -101.353331 0.026854 BFGS: 1435 13:03:58 -101.355364 0.022144 BFGS: 1436 13:03:58 -101.357410 0.022435 BFGS: 1437 13:03:58 -101.358430 0.030972 BFGS: 1438 13:03:58 -101.359034 0.031361 BFGS: 1439 13:03:58 -101.359462 0.027189 BFGS: 1440 13:03:59 -101.360080 0.018053 BFGS: 1441 13:03:59 -101.360776 0.014894 BFGS: 1442 13:03:59 -101.361382 0.013296 BFGS: 1443 13:03:59 -101.361760 0.011714 BFGS: 1444 13:03:59 -101.361974 0.013641 BFGS: 1445 13:03:59 -101.362144 0.014461 BFGS: 1446 13:03:59 -101.362330 0.014066 BFGS: 1447 13:03:59 -101.362581 0.012026 BFGS: 1448 13:03:59 -101.362892 0.008384 BFGS: 1449 13:03:59 -101.363178 0.008200 BFGS: 1450 13:03:59 -101.363352 0.008749 BFGS: 1451 13:04:00 -101.363442 0.008959 BFGS: 1452 13:04:00 -101.363521 0.008796 BFGS: 1453 13:04:00 -101.363641 0.008216 BFGS: 1454 13:04:00 -101.363805 0.007416 BFGS: 1455 13:04:00 -101.364010 0.007336 BFGS: 1456 13:04:00 -101.364125 0.006860 BFGS: 1457 13:04:00 -101.364199 0.007009 BFGS: 1458 13:04:00 -101.364280 0.007226 BFGS: 1459 13:04:00 -101.364329 0.007268 BFGS: 1460 13:04:00 -101.364447 0.007192 BFGS: 1461 13:04:01 -101.364555 0.007056 BFGS: 1462 13:04:01 -101.364698 0.006881 BFGS: 1463 13:04:01 -101.364838 0.007348 BFGS: 1464 13:04:01 -101.364968 0.007865 BFGS: 1465 13:04:01 -101.365066 0.009470 BFGS: 1466 13:04:01 -101.365164 0.010439 BFGS: 1467 13:04:01 -101.365301 0.011001 BFGS: 1468 13:04:01 -101.365544 0.011409 BFGS: 1469 13:04:01 -101.365968 0.011968 BFGS: 1470 13:04:01 -101.366608 0.013369 BFGS: 1471 13:04:01 -101.367226 0.015384 BFGS: 1472 13:04:02 -101.367825 0.022249 BFGS: 1473 13:04:02 -101.368300 0.023081 BFGS: 1474 13:04:02 -101.368787 0.021380 BFGS: 1475 13:04:02 -101.369364 0.018646 BFGS: 1476 13:04:02 -101.370184 0.017036 BFGS: 1477 13:04:02 -101.371295 0.015363 BFGS: 1478 13:04:02 -101.372193 0.015170 BFGS: 1479 13:04:02 -101.373015 0.015562 BFGS: 1480 13:04:02 -101.373767 0.016184 BFGS: 1481 13:04:02 -101.374557 0.018197 BFGS: 1482 13:04:03 -101.375207 0.018448 BFGS: 1483 13:04:03 -101.375786 0.018088 BFGS: 1484 13:04:03 -101.376284 0.019084 BFGS: 1485 13:04:03 -101.376811 0.019645 BFGS: 1486 13:04:03 -101.377505 0.019830 BFGS: 1487 13:04:03 -101.378497 0.023184 BFGS: 1488 13:04:03 -101.379807 0.025657 BFGS: 1489 13:04:03 -101.381351 0.025977 BFGS: 1490 13:04:03 -101.382959 0.024315 BFGS: 1491 13:04:03 -101.384583 0.022025 BFGS: 1492 13:04:03 -101.385772 0.023024 BFGS: 1493 13:04:04 -101.387039 0.026581 BFGS: 1494 13:04:04 -101.388138 0.029004 BFGS: 1495 13:04:04 -101.389243 0.031865 BFGS: 1496 13:04:04 -101.390242 0.034140 BFGS: 1497 13:04:04 -101.391192 0.035708 BFGS: 1498 13:04:04 -101.392237 0.036463 BFGS: 1499 13:04:04 -101.393375 0.036382 BFGS: 1500 13:04:04 -101.394626 0.035543 BFGS: 1501 13:04:04 -101.395976 0.034013 BFGS: 1502 13:04:04 -101.397442 0.031767 BFGS: 1503 13:04:05 -101.398708 0.029991 BFGS: 1504 13:04:05 -101.400259 0.026738 BFGS: 1505 13:04:05 -101.401946 0.023270 BFGS: 1506 13:04:05 -101.403965 0.025103 BFGS: 1507 13:04:05 -101.405409 0.027107 BFGS: 1508 13:04:05 -101.406362 0.026078 BFGS: 1509 13:04:05 -101.407313 0.021910 BFGS: 1510 13:04:05 -101.407939 0.019991 BFGS: 1511 13:04:05 -101.408461 0.020586 BFGS: 1512 13:04:05 -101.408953 0.020474 BFGS: 1513 13:04:05 -101.409635 0.020768 BFGS: 1514 13:04:06 -101.410347 0.020047 BFGS: 1515 13:04:06 -101.410887 0.018806 BFGS: 1516 13:04:06 -101.411193 0.016059 BFGS: 1517 13:04:06 -101.411337 0.014459 BFGS: 1518 13:04:06 -101.411489 0.014365 BFGS: 1519 13:04:06 -101.411629 0.014437 BFGS: 1520 13:04:06 -101.412087 0.016681 BFGS: 1521 13:04:06 -101.412457 0.017508 BFGS: 1522 13:04:06 -101.412990 0.017055 BFGS: 1523 13:04:06 -101.413268 0.015405 BFGS: 1524 13:04:07 -101.413406 0.013805 BFGS: 1525 13:04:07 -101.413492 0.013166 BFGS: 1526 13:04:07 -101.413635 0.013189 BFGS: 1527 13:04:07 -101.413880 0.013152 BFGS: 1528 13:04:07 -101.414258 0.012988 BFGS: 1529 13:04:07 -101.414646 0.012714 BFGS: 1530 13:04:07 -101.414879 0.012514 BFGS: 1531 13:04:07 -101.414977 0.012546 BFGS: 1532 13:04:07 -101.415046 0.012554 BFGS: 1533 13:04:07 -101.415150 0.012513 BFGS: 1534 13:04:07 -101.415317 0.012403 BFGS: 1535 13:04:08 -101.415535 0.012306 BFGS: 1536 13:04:08 -101.415721 0.012113 BFGS: 1537 13:04:08 -101.415827 0.011929 BFGS: 1538 13:04:08 -101.415895 0.011798 BFGS: 1539 13:04:08 -101.415987 0.011653 BFGS: 1540 13:04:08 -101.416169 0.011503 BFGS: 1541 13:04:08 -101.416546 0.011117 BFGS: 1542 13:04:08 -101.417142 0.010658 BFGS: 1543 13:04:08 -101.417748 0.010668 BFGS: 1544 13:04:08 -101.418341 0.011883 BFGS: 1545 13:04:09 -101.418841 0.014421 BFGS: 1546 13:04:09 -101.419139 0.016074 BFGS: 1547 13:04:09 -101.419487 0.017933 BFGS: 1548 13:04:09 -101.419772 0.017075 BFGS: 1549 13:04:09 -101.420669 0.012609 BFGS: 1550 13:04:09 -101.421344 0.012863 BFGS: 1551 13:04:09 -101.422007 0.012932 BFGS: 1552 13:04:09 -101.422621 0.012511 BFGS: 1553 13:04:09 -101.423203 0.011789 BFGS: 1554 13:04:09 -101.423782 0.011190 BFGS: 1555 13:04:09 -101.424263 0.010417 BFGS: 1556 13:04:10 -101.424614 0.009767 BFGS: 1557 13:04:10 -101.424866 0.009914 BFGS: 1558 13:04:10 -101.425052 0.010205 BFGS: 1559 13:04:10 -101.425229 0.010507 BFGS: 1560 13:04:10 -101.425471 0.010892 BFGS: 1561 13:04:10 -101.425839 0.010358 BFGS: 1562 13:04:10 -101.426376 0.008230 BFGS: 1563 13:04:10 -101.426983 0.006426 BFGS: 1564 13:04:10 -101.427164 0.005064 BFGS: 1565 13:04:10 -101.427247 0.004630 BFGS: 1566 13:04:10 -101.427274 0.004397 BFGS: 1567 13:04:11 -101.427319 0.003828 BFGS: 1568 13:04:11 -101.427375 0.003228 BFGS: 1569 13:04:11 -101.427487 0.005842 BFGS: 1570 13:04:11 -101.427540 0.004971 BFGS: 1571 13:04:11 -101.427624 0.003811 BFGS: 1572 13:04:11 -101.427654 0.002908 BFGS: 1573 13:04:11 -101.427678 0.001960 BFGS: 1574 13:04:11 -101.427694 0.001394 BFGS: 1575 13:04:11 -101.427706 0.001347 BFGS: 1576 13:04:11 -101.427712 0.001260 BFGS: 1577 13:04:12 -101.427714 0.001227 BFGS: 1578 13:04:12 -101.427716 0.001281 BFGS: 1579 13:04:12 -101.427718 0.001275 BFGS: 1580 13:04:12 -101.427722 0.001135 BFGS: 1581 13:04:12 -101.427727 0.000859 BFGS: 1582 13:04:12 -101.427730 0.000835 BFGS: 1583 13:04:12 -101.427732 0.000813 BFGS: 1584 13:04:12 -101.427732 0.000799 BFGS: 1585 13:04:12 -101.427733 0.000806 BFGS: 1586 13:04:12 -101.427733 0.000824 BFGS: 1587 13:04:12 -101.427734 0.000836 BFGS: 1588 13:04:13 -101.427734 0.000832 BFGS: 1589 13:04:13 -101.427735 0.000802 BFGS: 1590 13:04:13 -101.427736 0.000765 BFGS: 1591 13:04:13 -101.427736 0.000752 BFGS: 1592 13:04:13 -101.427736 0.000759 BFGS: 1593 13:04:13 -101.427736 0.000767 BFGS: 1594 13:04:13 -101.427736 0.000772 BFGS: 1595 13:04:13 -101.427737 0.000767 BFGS: 1596 13:04:13 -101.427738 0.000737 BFGS: 1597 13:04:13 -101.427739 0.000704 BFGS: 1598 13:04:13 -101.427739 0.000720 BFGS: 1599 13:04:14 -101.427739 0.000729 BFGS: 1600 13:04:14 -101.427740 0.000733 BFGS: 1601 13:04:14 -101.427740 0.000732 BFGS: 1602 13:04:14 -101.427740 0.000723 BFGS: 1603 13:04:14 -101.427741 0.000700 BFGS: 1604 13:04:14 -101.427742 0.000667 BFGS: 1605 13:04:14 -101.427743 0.000643 BFGS: 1606 13:04:14 -101.427744 0.000639 BFGS: 1607 13:04:14 -101.427744 0.000642 BFGS: 1608 13:04:14 -101.427744 0.000645 BFGS: 1609 13:04:15 -101.427744 0.000646 BFGS: 1610 13:04:15 -101.427744 0.000645 BFGS: 1611 13:04:15 -101.427744 0.000642 BFGS: 1612 13:04:15 -101.427745 0.000687 BFGS: 1613 13:04:15 -101.427745 0.000697 BFGS: 1614 13:04:15 -101.427746 0.000657 BFGS: 1615 13:04:15 -101.427746 0.000622 BFGS: 1616 13:04:15 -101.427746 0.000625 BFGS: 1617 13:04:15 -101.427746 0.000628 BFGS: 1618 13:04:15 -101.427746 0.000631 BFGS: 1619 13:04:15 -101.427746 0.000634 BFGS: 1620 13:04:16 -101.427746 0.000702 BFGS: 1621 13:04:16 -101.427746 0.000778 BFGS: 1622 13:04:16 -101.427746 0.000814 BFGS: 1623 13:04:16 -101.427746 0.000811 BFGS: 1624 13:04:16 -101.427746 0.000799 BFGS: 1625 13:04:16 -101.427746 0.000784 BFGS: 1626 13:04:16 -101.427746 0.000768 BFGS: 1627 13:04:16 -101.427746 0.000739 BFGS: 1628 13:04:16 -101.427746 0.000704 BFGS: 1629 13:04:16 -101.427746 0.000681 BFGS: 1630 13:04:17 -101.427746 0.000685 BFGS: 1631 13:04:17 -101.427746 0.000697 BFGS: 1632 13:04:17 -101.427746 0.000704 BFGS: 1633 13:04:17 -101.427746 0.000712 BFGS: 1634 13:04:17 -101.427746 0.000718 BFGS: 1635 13:04:17 -101.427746 0.000729 BFGS: 1636 13:04:17 -101.427746 0.000741 BFGS: 1637 13:04:17 -101.427746 0.000754 BFGS: 1638 13:04:17 -101.427747 0.000759 BFGS: 1639 13:04:17 -101.427747 0.000750 BFGS: 1640 13:04:17 -101.427747 0.000737 BFGS: 1641 13:04:18 -101.427747 0.000730 BFGS: 1642 13:04:18 -101.427747 0.000725 BFGS: 1643 13:04:18 -101.427747 0.000719 BFGS: 1644 13:04:18 -101.427747 0.000715 BFGS: 1645 13:04:18 -101.427747 0.000711 BFGS: 1646 13:04:18 -101.427748 0.000709 BFGS: 1647 13:04:18 -101.427751 0.000843 BFGS: 1648 13:04:18 -101.427757 0.001200 BFGS: 1649 13:04:18 -101.427768 0.001536 BFGS: 1650 13:04:18 -101.427780 0.001628 BFGS: 1651 13:04:18 -101.427792 0.001540 BFGS: 1652 13:04:19 -101.427804 0.001303 BFGS: 1653 13:04:19 -101.427815 0.000931 BFGS: 1654 13:04:19 -101.427821 0.000409 BFGS: 1655 13:04:19 -101.427823 0.000059 BFGS: 1656 13:04:19 -101.427823 0.000018 BFGS: 1657 13:04:19 -101.427823 0.000004 BFGS: 1658 13:04:19 -101.427823 0.000001 BFGS: 1659 13:04:19 -101.427823 0.000000 BFGS: 1660 13:04:19 -101.427823 0.000000 BFGS: 1661 13:04:19 -101.427823 0.000000 BFGS: 1662 13:04:19 -101.427823 0.000000 Minimization converged after 1662 steps. Maximum force component: 2.365143042984247e-09 eV/Angstrom Maximum stress component: 7.389812359203773e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[1. 0.62195009 0.25 ] [0.5 0.12195009 0.25 ] [1. 0.37804991 0.75 ] [0.5 0.87804991 0.75 ] [0.31210653 0.05549197 0.9112129 ] [0.68789347 0.05549197 0.5887871 ] [0.81210653 0.55549197 0.9112129 ] [0.18789347 0.55549197 0.5887871 ] [0.68789347 0.94450803 0.0887871 ] [0.31210653 0.94450803 0.4112129 ] [0.18789347 0.44450803 0.0887871 ] [0.81210653 0.44450803 0.4112129 ] [0.17061029 0.13072749 0.78060815] [0.82938971 0.13072749 0.71939185] [0.67061029 0.63072749 0.78060815] [0.32938971 0.63072749 0.71939185] [0.82938971 0.86927251 0.21939185] [0.17061029 0.86927251 0.28060815] [0.32938971 0.36927251 0.21939185] [0.67061029 0.36927251 0.28060815] [0.2299603 0.41622258 0.88945741] [0.7700397 0.41622258 0.61054259] [0.7299603 0.91622258 0.88945741] [0.2700397 0.91622258 0.61054259] [0.7700397 0.58377742 0.11054259] [0.2299603 0.58377742 0.38945741] [0.2700397 0.08377742 0.11054259] [0.7299603 0.08377742 0.38945741] [0.2155149 0.44112547 0.99167167] [0.7844851 0.44112547 0.50832833] [0.7155149 0.94112547 0.99167167] [0.2844851 0.94112547 0.50832833] [0.7844851 0.55887453 0.00832833] [0.2155149 0.55887453 0.49167167] [0.2844851 0.05887453 0.00832833] [0.7155149 0.05887453 0.49167167] [0.42802651 0.35577558 0.99060069] [0.57197349 0.35577558 0.50939931] [0.92802651 0.85577558 0.99060069] [0.07197349 0.85577558 0.50939931] [0.57197349 0.64422442 0.00939931] [0.42802651 0.64422442 0.49060069] [0.07197349 0.14422442 0.00939931] [0.92802651 0.14422442 0.49060069] [0.38089661 0.70584768 0.91642837] [0.61910339 0.70584768 0.58357163] [0.88089661 0.20584768 0.91642837] [0.11910339 0.20584768 0.58357163] [0.61910339 0.29415232 0.08357163] [0.38089661 0.29415232 0.41642837] [0.11910339 0.79415232 0.08357163] [0.88089661 0.79415232 0.41642837] [0.19701922 0.7874206 0.8978143 ] [0.80298078 0.7874206 0.6021857 ] [0.69701922 0.2874206 0.8978143 ] [0.30298078 0.2874206 0.6021857 ] [0.80298078 0.2125794 0.1021857 ] [0.19701922 0.2125794 0.3978143 ] [0.30298078 0.7125794 0.1021857 ] [0.69701922 0.7125794 0.3978143 ] [0.95929876 0.58176735 0.64375681] [0.04070124 0.58176735 0.85624319] [0.45929876 0.08176735 0.64375681] [0.54070124 0.08176735 0.85624319] [0.04070124 0.41823265 0.35624319] [0.95929876 0.41823265 0.14375681] [0.54070124 0.91823265 0.35624319] [0.45929876 0.91823265 0.14375681] [0.1849971 0.61880139 0.78520306] [0.8150029 0.61880139 0.71479694] [0.6849971 0.11880139 0.78520306] [0.3150029 0.11880139 0.71479694] [0.8150029 0.38119861 0.21479694] [0.1849971 0.38119861 0.28520306] [0.3150029 0.88119861 0.21479694] [0.6849971 0.88119861 0.28520306] [0.15045069 0.3812368 0.6878201 ] [0.84954931 0.3812368 0.8121799 ] [0.65045069 0.8812368 0.6878201 ] [0.34954931 0.8812368 0.8121799 ] [0.84954931 0.6187632 0.3121799 ] [0.15045069 0.6187632 0.1878201 ] [0.34954931 0.1187632 0.3121799 ] [0.65045069 0.1187632 0.1878201 ] [0.48746218 0.0113291 0.54758684] [0.51253782 0.0113291 0.95241316] [0.98746218 0.5113291 0.54758684] [0.01253782 0.5113291 0.95241316] [0.51253782 0.9886709 0.45241316] [0.48746218 0.9886709 0.04758684] [0.01253782 0.4886709 0.45241316] [0.98746218 0.4886709 0.04758684] [0.86762797 0.80456928 0.51809911] [0.13237203 0.80456928 0.98190089] [0.36762797 0.30456928 0.51809911] [0.63237203 0.30456928 0.98190089] [0.13237203 0.19543072 0.48190089] [0.86762797 0.19543072 0.01809911] [0.63237203 0.69543072 0.48190089] [0.36762797 0.69543072 0.01809911] [1. 0.14180812 0.25 ] [0.5 0.64180812 0.25 ] [1. 0.85819188 0.75 ] [0.5 0.35819188 0.75 ] [0.4313235 0.34372726 0.11964264] [0.5686765 0.34372726 0.38035736] [0.9313235 0.84372726 0.11964264] [0.0686765 0.84372726 0.38035736] [0.5686765 0.65627274 0.88035736] [0.4313235 0.65627274 0.61964264] [0.0686765 0.15627274 0.88035736] [0.9313235 0.15627274 0.61964264] [0.12245934 0.85019123 0.65710302] [0.87754066 0.85019123 0.84289698] [0.62245934 0.35019123 0.65710302] [0.37754066 0.35019123 0.84289698] [0.87754066 0.14980877 0.34289698] [0.12245934 0.14980877 0.15710302] [0.37754066 0.64980877 0.34289698] [0.62245934 0.64980877 0.15710302]] cellpar = Cell([[21.894434874789024, -1.4335869335442607e-17, 0.4409563094399498], [-4.622276418420908e-18, 9.856140906493092, -9.591125616750011e-17], [-19.91218125569904, -2.2397195486301017e-16, 27.642753846964382]]) forces = [[ 1.73367728e-28 -3.69674290e-10 3.59734362e-27] [ 1.73367728e-28 -3.69674290e-10 3.59734362e-27] [-1.73367728e-28 3.69674290e-10 -3.59734362e-27] [-1.73306369e-28 3.69674290e-10 -3.59742880e-27] [-1.23050316e-10 1.68780108e-10 3.86078396e-10] [ 1.23050316e-10 1.68780108e-10 -3.86078396e-10] [-1.23050316e-10 1.68780108e-10 3.86078396e-10] [ 1.23050316e-10 1.68780108e-10 -3.86078396e-10] [ 1.23050316e-10 -1.68780108e-10 -3.86078396e-10] [-1.23050316e-10 -1.68780108e-10 3.86078396e-10] [ 1.23050316e-10 -1.68780108e-10 -3.86078396e-10] [-1.23050316e-10 -1.68780108e-10 3.86078396e-10] [-3.19985621e-10 7.62893085e-10 -1.31156370e-09] [ 3.19985621e-10 7.62893085e-10 1.31156370e-09] [-3.19985621e-10 7.62893085e-10 -1.31156370e-09] [ 3.19985621e-10 7.62893085e-10 1.31156370e-09] [ 3.19985621e-10 -7.62893085e-10 1.31156370e-09] [-3.19985621e-10 -7.62893085e-10 -1.31156370e-09] [ 3.19985621e-10 -7.62893085e-10 1.31156370e-09] [-3.19985621e-10 -7.62893085e-10 -1.31156370e-09] [ 1.01726281e-09 7.47809687e-11 3.23244104e-10] [-1.01726281e-09 7.47809687e-11 -3.23244104e-10] [ 1.01726281e-09 7.47809687e-11 3.23244104e-10] [-1.01726281e-09 7.47809687e-11 -3.23244104e-10] [-1.01726281e-09 -7.47809687e-11 -3.23244104e-10] [ 1.01726281e-09 -7.47809687e-11 3.23244104e-10] [-1.01726281e-09 -7.47809687e-11 -3.23244104e-10] [ 1.01726281e-09 -7.47809687e-11 3.23244104e-10] [ 1.70832380e-11 9.29059996e-10 -3.13455397e-10] [-1.70832380e-11 9.29059996e-10 3.13455397e-10] [ 1.70832380e-11 9.29059996e-10 -3.13455397e-10] [-1.70832380e-11 9.29059996e-10 3.13455397e-10] [-1.70832380e-11 -9.29059996e-10 3.13455397e-10] [ 1.70832380e-11 -9.29059996e-10 -3.13455397e-10] [-1.70832380e-11 -9.29059996e-10 3.13455397e-10] [ 1.70832380e-11 -9.29059996e-10 -3.13455397e-10] [-3.32844653e-10 -1.20774592e-11 -8.23710431e-10] [ 3.32844653e-10 -1.20774592e-11 8.23710431e-10] [-3.32844653e-10 -1.20774592e-11 -8.23710431e-10] [ 3.32844653e-10 -1.20774592e-11 8.23710431e-10] [ 3.32844653e-10 1.20774592e-11 8.23710431e-10] [-3.32844653e-10 1.20774592e-11 -8.23710431e-10] [ 3.32844653e-10 1.20774592e-11 8.23710431e-10] [-3.32844653e-10 1.20774592e-11 -8.23710431e-10] [ 1.47070214e-10 -6.80342013e-10 4.24287770e-10] [-1.47070214e-10 -6.80342013e-10 -4.24287770e-10] [ 1.47070214e-10 -6.80342013e-10 4.24287770e-10] [-1.47070214e-10 -6.80342013e-10 -4.24287770e-10] [-1.47070214e-10 6.80342013e-10 -4.24287770e-10] [ 1.47070214e-10 6.80342013e-10 4.24287770e-10] [-1.47070214e-10 6.80342013e-10 -4.24287770e-10] [ 1.47070214e-10 6.80342013e-10 4.24287770e-10] [-1.57435656e-09 -7.50159652e-10 9.54280685e-10] [ 1.57435656e-09 -7.50159652e-10 -9.54280685e-10] [-1.57435656e-09 -7.50159652e-10 9.54280685e-10] [ 1.57435656e-09 -7.50159652e-10 -9.54280685e-10] [ 1.57435656e-09 7.50159652e-10 -9.54280685e-10] [-1.57435656e-09 7.50159652e-10 9.54280685e-10] [ 1.57435656e-09 7.50159652e-10 -9.54280685e-10] [-1.57435656e-09 7.50159652e-10 9.54280685e-10] [-4.45767743e-10 2.18555946e-11 -1.74448513e-09] [ 4.45767743e-10 2.18555946e-11 1.74448513e-09] [-4.45767743e-10 2.18555946e-11 -1.74448513e-09] [ 4.45767743e-10 2.18555946e-11 1.74448513e-09] [ 4.45767743e-10 -2.18555946e-11 1.74448513e-09] [-4.45767743e-10 -2.18555946e-11 -1.74448513e-09] [ 4.45767743e-10 -2.18555946e-11 1.74448513e-09] [-4.45767743e-10 -2.18555946e-11 -1.74448513e-09] [ 1.80759115e-10 8.64055980e-11 -5.43681105e-10] [-1.80759115e-10 8.64055980e-11 5.43681105e-10] [ 1.80759115e-10 8.64055980e-11 -5.43681105e-10] [-1.80759115e-10 8.64055980e-11 5.43681105e-10] [-1.80759115e-10 -8.64055980e-11 5.43681105e-10] [ 1.80759115e-10 -8.64055980e-11 -5.43681105e-10] [-1.80759115e-10 -8.64055980e-11 5.43681105e-10] [ 1.80759115e-10 -8.64055980e-11 -5.43681105e-10] [-1.14781803e-09 -1.73923820e-09 2.36514304e-09] [ 1.14781803e-09 -1.73923820e-09 -2.36514304e-09] [-1.14781803e-09 -1.73923820e-09 2.36514304e-09] [ 1.14781803e-09 -1.73923820e-09 -2.36514304e-09] [ 1.14781803e-09 1.73923820e-09 -2.36514304e-09] [-1.14781803e-09 1.73923820e-09 2.36514304e-09] [ 1.14781803e-09 1.73923820e-09 -2.36514304e-09] [-1.14781803e-09 1.73923820e-09 2.36514304e-09] [-1.04787394e-09 -1.77804964e-10 8.37816950e-10] [ 1.04787394e-09 -1.77804964e-10 -8.37816950e-10] [-1.04787394e-09 -1.77804964e-10 8.37816950e-10] [ 1.04787394e-09 -1.77804964e-10 -8.37816950e-10] [ 1.04787394e-09 1.77804964e-10 -8.37816950e-10] [-1.04787394e-09 1.77804964e-10 8.37816950e-10] [ 1.04787394e-09 1.77804964e-10 -8.37816950e-10] [-1.04787394e-09 1.77804964e-10 8.37816950e-10] [-4.86648240e-10 -1.87924410e-10 1.37562343e-09] [ 4.86648240e-10 -1.87924410e-10 -1.37562343e-09] [-4.86648240e-10 -1.87924410e-10 1.37562343e-09] [ 4.86648240e-10 -1.87924410e-10 -1.37562343e-09] [ 4.86648240e-10 1.87924410e-10 -1.37562343e-09] [-4.86648240e-10 1.87924410e-10 1.37562343e-09] [ 4.86648240e-10 1.87924410e-10 -1.37562343e-09] [-4.86648240e-10 1.87924410e-10 1.37562343e-09] [-5.02143519e-29 9.89122704e-11 -9.63295244e-28] [-4.69759150e-29 9.89122704e-11 -9.63230022e-28] [ 4.54055628e-29 -9.89122704e-11 9.63889728e-28] [ 4.53288639e-29 -9.89122704e-11 9.63996204e-28] [ 1.34578127e-09 -1.28152409e-09 8.34235928e-10] [-1.34578127e-09 -1.28152409e-09 -8.34235928e-10] [ 1.34578127e-09 -1.28152409e-09 8.34235928e-10] [-1.34578127e-09 -1.28152409e-09 -8.34235928e-10] [-1.34578127e-09 1.28152409e-09 -8.34235928e-10] [ 1.34578127e-09 1.28152409e-09 8.34235928e-10] [-1.34578127e-09 1.28152409e-09 -8.34235928e-10] [ 1.34578127e-09 1.28152409e-09 8.34235928e-10] [-1.15241177e-09 7.05055940e-10 -1.27987954e-09] [ 1.15241177e-09 7.05055940e-10 1.27987954e-09] [-1.15241177e-09 7.05055940e-10 -1.27987954e-09] [ 1.15241177e-09 7.05055940e-10 1.27987954e-09] [ 1.15241177e-09 -7.05055940e-10 1.27987954e-09] [-1.15241177e-09 -7.05055940e-10 -1.27987954e-09] [ 1.15241177e-09 -7.05055940e-10 1.27987954e-09] [-1.15241177e-09 -7.05055940e-10 -1.27987954e-09]] stress = [-6.40175373e-12 7.38981236e-12 -1.17295954e-12 1.20364938e-30 2.61248980e-12 -3.94185921e-30] energy per atom = -0.8452318557922968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0