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_000 ==== 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 16:57:58 1745.848637 52.3902 BFGS: 1 16:57:58 1569.733882 46.7728 BFGS: 2 16:57:58 1419.405311 43.7935 BFGS: 3 16:57:58 1321.442123 41.9330 BFGS: 4 16:57:59 1247.211679 40.7083 BFGS: 5 16:57:59 1186.674954 39.7030 BFGS: 6 16:57:59 1133.982674 38.7374 BFGS: 7 16:57:59 1086.173317 37.7025 BFGS: 8 16:57:59 1041.665374 36.5635 BFGS: 9 16:57:59 999.534013 35.2924 BFGS: 10 16:57:59 959.141048 33.8981 BFGS: 11 16:57:59 920.135492 32.3824 BFGS: 12 16:57:59 882.239991 30.7656 BFGS: 13 16:58:00 845.728064 29.0930 BFGS: 14 16:58:00 814.039648 27.5621 BFGS: 15 16:58:00 786.251405 26.1853 BFGS: 16 16:58:00 761.582229 24.9433 BFGS: 17 16:58:00 739.418789 23.8298 BFGS: 18 16:58:00 719.288591 22.8176 BFGS: 19 16:58:00 700.835994 21.8974 BFGS: 20 16:58:00 683.809138 21.0518 BFGS: 21 16:58:00 668.002932 20.2712 BFGS: 22 16:58:00 653.257645 19.5455 BFGS: 23 16:58:01 639.444679 18.8696 BFGS: 24 16:58:01 626.464714 18.2325 BFGS: 25 16:58:01 614.234074 17.6316 BFGS: 26 16:58:01 602.674103 17.0641 BFGS: 27 16:58:01 591.734681 16.5233 BFGS: 28 16:58:01 581.366290 16.0099 BFGS: 29 16:58:01 571.526657 15.5221 BFGS: 30 16:58:01 562.175478 15.0563 BFGS: 31 16:58:01 553.267492 14.6112 BFGS: 32 16:58:01 544.778180 14.1855 BFGS: 33 16:58:02 536.681378 13.7798 BFGS: 34 16:58:02 528.949087 13.3916 BFGS: 35 16:58:02 521.555467 13.0232 BFGS: 36 16:58:02 514.475060 12.7639 BFGS: 37 16:58:02 507.683891 12.6908 BFGS: 38 16:58:02 501.163824 12.6202 BFGS: 39 16:58:02 494.893550 12.5512 BFGS: 40 16:58:02 488.855706 12.4828 BFGS: 41 16:58:02 483.033930 12.4160 BFGS: 42 16:58:02 477.410693 12.3506 BFGS: 43 16:58:03 471.972800 12.2858 BFGS: 44 16:58:03 466.703754 12.2229 BFGS: 45 16:58:03 461.591488 12.1608 BFGS: 46 16:58:03 456.625163 12.0986 BFGS: 47 16:58:03 451.790421 12.0374 BFGS: 48 16:58:03 447.074949 11.9777 BFGS: 49 16:58:03 442.474199 11.9191 BFGS: 50 16:58:03 437.978588 11.8619 BFGS: 51 16:58:03 433.577698 11.8043 BFGS: 52 16:58:03 429.267792 11.7465 BFGS: 53 16:58:04 425.043510 11.6893 BFGS: 54 16:58:04 420.899681 11.6329 BFGS: 55 16:58:04 416.831009 11.5787 BFGS: 56 16:58:04 412.834844 11.5230 BFGS: 57 16:58:04 408.905898 11.4673 BFGS: 58 16:58:04 405.039553 11.4092 BFGS: 59 16:58:04 401.232744 11.3524 BFGS: 60 16:58:04 397.485825 11.2949 BFGS: 61 16:58:04 393.797314 11.2371 BFGS: 62 16:58:04 390.165496 11.1787 BFGS: 63 16:58:05 386.587763 11.1194 BFGS: 64 16:58:05 383.061465 11.0615 BFGS: 65 16:58:05 379.583782 11.0050 BFGS: 66 16:58:05 376.155280 10.9452 BFGS: 67 16:58:05 372.776625 10.8851 BFGS: 68 16:58:05 369.446758 10.8256 BFGS: 69 16:58:05 366.164706 10.7650 BFGS: 70 16:58:05 362.928468 10.7043 BFGS: 71 16:58:05 359.736528 10.6412 BFGS: 72 16:58:06 356.586031 10.5801 BFGS: 73 16:58:06 353.477326 10.5181 BFGS: 74 16:58:06 350.409654 10.4557 BFGS: 75 16:58:06 347.382103 10.3931 BFGS: 76 16:58:06 344.393130 10.3303 BFGS: 77 16:58:06 341.441945 10.2673 BFGS: 78 16:58:06 338.527113 10.2034 BFGS: 79 16:58:06 335.646756 10.1410 BFGS: 80 16:58:06 332.801041 10.0777 BFGS: 81 16:58:06 329.989596 10.0144 BFGS: 82 16:58:07 327.211767 9.9512 BFGS: 83 16:58:07 324.466678 9.8882 BFGS: 84 16:58:07 321.753508 9.8254 BFGS: 85 16:58:07 319.071946 9.7645 BFGS: 86 16:58:07 316.421948 9.7027 BFGS: 87 16:58:07 313.802720 9.6430 BFGS: 88 16:58:07 311.214751 9.5805 BFGS: 89 16:58:07 308.657842 9.5188 BFGS: 90 16:58:07 306.132169 9.4589 BFGS: 91 16:58:07 303.637579 9.3981 BFGS: 92 16:58:08 301.173981 9.3389 BFGS: 93 16:58:08 298.740736 9.2791 BFGS: 94 16:58:08 296.339040 9.2201 BFGS: 95 16:58:08 293.968905 9.1617 BFGS: 96 16:58:08 291.630166 9.1039 BFGS: 97 16:58:08 289.321044 9.0478 BFGS: 98 16:58:09 287.043235 8.9909 BFGS: 99 16:58:09 284.794615 8.9361 BFGS: 100 16:58:10 282.575959 8.8815 BFGS: 101 16:58:10 280.388081 8.8260 BFGS: 102 16:58:11 278.228727 8.7733 BFGS: 103 16:58:12 276.099098 8.7212 BFGS: 104 16:58:13 273.998892 8.6697 BFGS: 105 16:58:13 271.936066 8.6199 BFGS: 106 16:58:13 269.910254 8.5703 BFGS: 107 16:58:14 267.920209 8.5221 BFGS: 108 16:58:14 265.963794 8.4747 BFGS: 109 16:58:14 264.041086 8.4288 BFGS: 110 16:58:15 262.150911 8.3837 BFGS: 111 16:58:15 260.292008 8.3397 BFGS: 112 16:58:15 258.462690 8.2958 BFGS: 113 16:58:15 256.661673 8.2531 BFGS: 114 16:58:16 254.888171 8.2121 BFGS: 115 16:58:16 253.140062 8.1702 BFGS: 116 16:58:16 251.418374 8.1292 BFGS: 117 16:58:16 249.722207 8.0889 BFGS: 118 16:58:17 248.050341 8.0496 BFGS: 119 16:58:17 246.401806 8.0106 BFGS: 120 16:58:17 244.775999 7.9723 BFGS: 121 16:58:18 243.171785 7.9350 BFGS: 122 16:58:18 241.587967 7.8979 BFGS: 123 16:58:18 240.024416 7.8614 BFGS: 124 16:58:19 238.480364 7.8254 BFGS: 125 16:58:19 236.955035 7.7902 BFGS: 126 16:58:19 235.447390 7.7557 BFGS: 127 16:58:19 233.957053 7.7220 BFGS: 128 16:58:19 232.483337 7.6881 BFGS: 129 16:58:20 231.025623 7.6557 BFGS: 130 16:58:20 229.583110 7.6333 BFGS: 131 16:58:20 228.155433 7.6117 BFGS: 132 16:58:20 226.742041 7.5897 BFGS: 133 16:58:20 225.342193 7.5678 BFGS: 134 16:58:20 223.956026 7.5453 BFGS: 135 16:58:21 222.582886 7.5228 BFGS: 136 16:58:21 221.222416 7.5003 BFGS: 137 16:58:21 219.874184 7.4778 BFGS: 138 16:58:21 218.537786 7.4553 BFGS: 139 16:58:21 217.212840 7.4328 BFGS: 140 16:58:22 215.898981 7.4104 BFGS: 141 16:58:22 214.595703 7.3889 BFGS: 142 16:58:23 213.302654 7.3673 BFGS: 143 16:58:23 212.019604 7.3452 BFGS: 144 16:58:23 210.746210 7.3227 BFGS: 145 16:58:23 209.482244 7.3008 BFGS: 146 16:58:24 208.227170 7.2783 BFGS: 147 16:58:24 206.981062 7.2558 BFGS: 148 16:58:25 205.743616 7.2337 BFGS: 149 16:58:25 204.514207 7.2112 BFGS: 150 16:58:26 203.293166 7.1888 BFGS: 151 16:58:26 202.080023 7.1664 BFGS: 152 16:58:26 200.873937 7.1439 BFGS: 153 16:58:26 199.675517 7.1214 BFGS: 154 16:58:26 198.484501 7.0991 BFGS: 155 16:58:27 197.300854 7.0767 BFGS: 156 16:58:27 196.124358 7.0554 BFGS: 157 16:58:27 194.955078 7.0342 BFGS: 158 16:58:28 193.792492 7.0117 BFGS: 159 16:58:28 192.636629 6.9893 BFGS: 160 16:58:28 191.487331 6.9670 BFGS: 161 16:58:29 190.344353 6.9448 BFGS: 162 16:58:29 189.207355 6.9224 BFGS: 163 16:58:29 188.076347 6.9001 BFGS: 164 16:58:29 186.951150 6.8779 BFGS: 165 16:58:30 185.831635 6.8564 BFGS: 166 16:58:30 184.717607 6.8341 BFGS: 167 16:58:30 183.609251 6.8119 BFGS: 168 16:58:30 182.506450 6.7897 BFGS: 169 16:58:31 181.409093 6.7675 BFGS: 170 16:58:31 180.317076 6.7454 BFGS: 171 16:58:32 179.230297 6.7232 BFGS: 172 16:58:33 178.148579 6.7017 BFGS: 173 16:58:33 177.071768 6.6796 BFGS: 174 16:58:34 175.999919 6.6575 BFGS: 175 16:58:35 174.932944 6.6354 BFGS: 176 16:58:35 173.870755 6.6135 BFGS: 177 16:58:35 172.813276 6.5918 BFGS: 178 16:58:36 171.760450 6.5697 BFGS: 179 16:58:36 170.712176 6.5477 BFGS: 180 16:58:37 169.668386 6.5257 BFGS: 181 16:58:37 168.629014 6.5038 BFGS: 182 16:58:38 167.593994 6.4818 BFGS: 183 16:58:38 166.563267 6.4599 BFGS: 184 16:58:38 165.536755 6.4381 BFGS: 185 16:58:39 164.514244 6.4162 BFGS: 186 16:58:39 163.495866 6.3944 BFGS: 187 16:58:39 162.481571 6.3726 BFGS: 188 16:58:39 161.471312 6.3508 BFGS: 189 16:58:40 160.465044 6.3290 BFGS: 190 16:58:40 159.462723 6.3072 BFGS: 191 16:58:40 158.464295 6.2858 BFGS: 192 16:58:40 157.469501 6.2655 BFGS: 193 16:58:41 156.478632 6.2437 BFGS: 194 16:58:41 155.491581 6.2220 BFGS: 195 16:58:41 154.508314 6.2004 BFGS: 196 16:58:42 153.528772 6.1789 BFGS: 197 16:58:42 152.552443 6.1573 BFGS: 198 16:58:42 151.579843 6.1357 BFGS: 199 16:58:43 150.610932 6.1137 BFGS: 200 16:58:43 149.645452 6.0921 BFGS: 201 16:58:44 148.683645 6.0706 BFGS: 202 16:58:44 147.725499 6.0492 BFGS: 203 16:58:44 146.771000 6.0278 BFGS: 204 16:58:45 145.820008 6.0066 BFGS: 205 16:58:45 144.872573 5.9852 BFGS: 206 16:58:46 143.928641 5.9636 BFGS: 207 16:58:46 142.988124 5.9431 BFGS: 208 16:58:46 142.051098 5.9218 BFGS: 209 16:58:46 141.117651 5.9010 BFGS: 210 16:58:47 140.187559 5.8802 BFGS: 211 16:58:47 139.260979 5.8591 BFGS: 212 16:58:47 138.338039 5.8378 BFGS: 213 16:58:47 137.418626 5.8164 BFGS: 214 16:58:48 136.502713 5.7954 BFGS: 215 16:58:48 135.590368 5.7753 BFGS: 216 16:58:49 134.681694 5.7553 BFGS: 217 16:58:49 133.776774 5.7344 BFGS: 218 16:58:49 132.875498 5.7136 BFGS: 219 16:58:50 131.977815 5.6930 BFGS: 220 16:58:50 131.083562 5.6723 BFGS: 221 16:58:51 130.192802 5.6517 BFGS: 222 16:58:51 129.305611 5.6312 BFGS: 223 16:58:52 128.421765 5.6103 BFGS: 224 16:58:52 127.541423 5.5899 BFGS: 225 16:58:53 126.664839 5.5702 BFGS: 226 16:58:53 125.791959 5.5503 BFGS: 227 16:58:54 124.922878 5.5300 BFGS: 228 16:58:54 124.057446 5.5106 BFGS: 229 16:58:55 123.195639 5.4905 BFGS: 230 16:58:55 122.337580 5.4706 BFGS: 231 16:58:56 121.483165 5.4507 BFGS: 232 16:58:56 120.632373 5.4308 BFGS: 233 16:58:57 119.785273 5.4112 BFGS: 234 16:58:57 118.941758 5.3914 BFGS: 235 16:58:57 118.101912 5.3719 BFGS: 236 16:58:58 117.265842 5.3524 BFGS: 237 16:58:58 116.433542 5.3330 BFGS: 238 16:58:59 115.605006 5.3137 BFGS: 239 16:58:59 114.780225 5.2945 BFGS: 240 16:59:00 113.959189 5.2754 BFGS: 241 16:59:00 113.141888 5.2564 BFGS: 242 16:59:01 112.328308 5.2375 BFGS: 243 16:59:02 111.518437 5.2187 BFGS: 244 16:59:02 110.712212 5.2006 BFGS: 245 16:59:02 109.909424 5.1832 BFGS: 246 16:59:03 109.110230 5.1649 BFGS: 247 16:59:03 108.314692 5.1463 BFGS: 248 16:59:04 107.522573 5.1279 BFGS: 249 16:59:04 106.733882 5.1096 BFGS: 250 16:59:05 105.948801 5.0915 BFGS: 251 16:59:06 105.167285 5.0736 BFGS: 252 16:59:06 104.389008 5.0558 BFGS: 253 16:59:07 103.614261 5.0381 BFGS: 254 16:59:07 102.843050 5.0203 BFGS: 255 16:59:08 102.075376 5.0027 BFGS: 256 16:59:08 101.311206 4.9851 BFGS: 257 16:59:08 100.550516 4.9677 BFGS: 258 16:59:09 99.793280 4.9505 BFGS: 259 16:59:09 99.039471 4.9354 BFGS: 260 16:59:09 98.288963 4.9204 BFGS: 261 16:59:10 97.541706 4.9051 BFGS: 262 16:59:10 96.797600 4.8898 BFGS: 263 16:59:11 96.056840 4.8746 BFGS: 264 16:59:11 95.319476 4.8594 BFGS: 265 16:59:12 94.585477 4.8442 BFGS: 266 16:59:12 93.854780 4.8291 BFGS: 267 16:59:12 93.127285 4.8141 BFGS: 268 16:59:13 92.402924 4.7991 BFGS: 269 16:59:13 91.681552 4.7846 BFGS: 270 16:59:14 90.963234 4.7696 BFGS: 271 16:59:14 90.248043 4.7547 BFGS: 272 16:59:15 89.535939 4.7399 BFGS: 273 16:59:15 88.826890 4.7255 BFGS: 274 16:59:16 88.120907 4.7109 BFGS: 275 16:59:16 87.417969 4.6962 BFGS: 276 16:59:17 86.718000 4.6815 BFGS: 277 16:59:17 86.020980 4.6669 BFGS: 278 16:59:18 85.326863 4.6523 BFGS: 279 16:59:18 84.635664 4.6378 BFGS: 280 16:59:19 83.947351 4.6233 BFGS: 281 16:59:19 83.261869 4.6089 BFGS: 282 16:59:20 82.579196 4.5945 BFGS: 283 16:59:20 81.899306 4.5801 BFGS: 284 16:59:21 81.222176 4.5658 BFGS: 285 16:59:21 80.547780 4.5516 BFGS: 286 16:59:22 79.876094 4.5373 BFGS: 287 16:59:22 79.207099 4.5231 BFGS: 288 16:59:22 78.540659 4.5090 BFGS: 289 16:59:23 77.876750 4.4949 BFGS: 290 16:59:23 77.215469 4.4808 BFGS: 291 16:59:23 76.556803 4.4665 BFGS: 292 16:59:24 75.900589 4.4524 BFGS: 293 16:59:24 75.246894 4.4384 BFGS: 294 16:59:24 74.595741 4.4245 BFGS: 295 16:59:25 73.947084 4.4108 BFGS: 296 16:59:25 73.300936 4.3970 BFGS: 297 16:59:25 72.657275 4.3831 BFGS: 298 16:59:26 72.016069 4.3699 BFGS: 299 16:59:26 71.377140 4.3561 BFGS: 300 16:59:27 70.740635 4.3424 BFGS: 301 16:59:27 70.106534 4.3287 BFGS: 302 16:59:27 69.474817 4.3151 BFGS: 303 16:59:28 68.845464 4.3015 BFGS: 304 16:59:28 68.218454 4.2879 BFGS: 305 16:59:29 67.593768 4.2744 BFGS: 306 16:59:29 66.971389 4.2609 BFGS: 307 16:59:30 66.351297 4.2474 BFGS: 308 16:59:30 65.733462 4.2340 BFGS: 309 16:59:30 65.117832 4.2207 BFGS: 310 16:59:31 64.504452 4.2073 BFGS: 311 16:59:31 63.893293 4.1940 BFGS: 312 16:59:31 63.284338 4.1807 BFGS: 313 16:59:32 62.677572 4.1675 BFGS: 314 16:59:32 62.072979 4.1543 BFGS: 315 16:59:32 61.470543 4.1411 BFGS: 316 16:59:33 60.870250 4.1280 BFGS: 317 16:59:33 60.272083 4.1149 BFGS: 318 16:59:34 59.676028 4.1018 BFGS: 319 16:59:34 59.082072 4.0888 BFGS: 320 16:59:35 58.490199 4.0758 BFGS: 321 16:59:35 57.900367 4.0634 BFGS: 322 16:59:35 57.312560 4.0504 BFGS: 323 16:59:36 56.726795 4.0375 BFGS: 324 16:59:36 56.143058 4.0247 BFGS: 325 16:59:36 55.561336 4.0118 BFGS: 326 16:59:36 54.981617 3.9990 BFGS: 327 16:59:37 54.403862 3.9865 BFGS: 328 16:59:37 53.828089 3.9737 BFGS: 329 16:59:37 53.254285 3.9610 BFGS: 330 16:59:37 52.682372 3.9492 BFGS: 331 16:59:37 52.112289 3.9365 BFGS: 332 16:59:38 51.544147 3.9238 BFGS: 333 16:59:38 50.977933 3.9112 BFGS: 334 16:59:38 50.413612 3.8987 BFGS: 335 16:59:38 49.851173 3.8865 BFGS: 336 16:59:38 49.290515 3.8741 BFGS: 337 16:59:39 48.731735 3.8616 BFGS: 338 16:59:39 48.174835 3.8491 BFGS: 339 16:59:39 47.619805 3.8367 BFGS: 340 16:59:39 47.066624 3.8246 BFGS: 341 16:59:39 46.515263 3.8124 BFGS: 342 16:59:40 45.965745 3.8000 BFGS: 343 16:59:40 45.418057 3.7877 BFGS: 344 16:59:40 44.872191 3.7754 BFGS: 345 16:59:40 44.328137 3.7632 BFGS: 346 16:59:40 43.785888 3.7510 BFGS: 347 16:59:40 43.245410 3.7389 BFGS: 348 16:59:40 42.706809 3.7268 BFGS: 349 16:59:40 42.170009 3.7146 BFGS: 350 16:59:40 41.634924 3.7026 BFGS: 351 16:59:41 41.101521 3.6905 BFGS: 352 16:59:41 40.569885 3.6785 BFGS: 353 16:59:41 40.039999 3.6665 BFGS: 354 16:59:41 39.511854 3.6545 BFGS: 355 16:59:41 38.985445 3.6430 BFGS: 356 16:59:41 38.460763 3.6320 BFGS: 357 16:59:41 37.937803 3.6210 BFGS: 358 16:59:41 37.416556 3.6100 BFGS: 359 16:59:42 36.897017 3.5990 BFGS: 360 16:59:42 36.379178 3.5880 BFGS: 361 16:59:42 35.863017 3.5780 BFGS: 362 16:59:42 35.348470 3.5677 BFGS: 363 16:59:42 34.835633 3.5569 BFGS: 364 16:59:42 34.324475 3.5461 BFGS: 365 16:59:43 33.814993 3.5351 BFGS: 366 16:59:43 33.307141 3.5253 BFGS: 367 16:59:43 32.801027 3.5147 BFGS: 368 16:59:43 32.296481 3.5040 BFGS: 369 16:59:44 31.793563 3.4933 BFGS: 370 16:59:44 31.292243 3.4827 BFGS: 371 16:59:44 30.792510 3.4721 BFGS: 372 16:59:44 30.294414 3.4615 BFGS: 373 16:59:45 29.797947 3.4509 BFGS: 374 16:59:45 29.303103 3.4403 BFGS: 375 16:59:45 28.809877 3.4298 BFGS: 376 16:59:46 28.318261 3.4193 BFGS: 377 16:59:46 27.828246 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17:01:41 -101.328887 0.0380 BFGS: 1415 17:01:41 -101.329507 0.0378 BFGS: 1416 17:01:41 -101.330197 0.0369 BFGS: 1417 17:01:41 -101.330891 0.0361 BFGS: 1418 17:01:41 -101.332058 0.0350 BFGS: 1419 17:01:41 -101.333816 0.0422 BFGS: 1420 17:01:41 -101.335511 0.0469 BFGS: 1421 17:01:41 -101.337017 0.0465 BFGS: 1422 17:01:41 -101.338079 0.0416 BFGS: 1423 17:01:41 -101.338813 0.0363 BFGS: 1424 17:01:42 -101.341222 0.0251 BFGS: 1425 17:01:42 -101.342800 0.0280 BFGS: 1426 17:01:42 -101.344203 0.0289 BFGS: 1427 17:01:42 -101.345536 0.0311 BFGS: 1428 17:01:42 -101.346765 0.0335 BFGS: 1429 17:01:42 -101.347870 0.0349 BFGS: 1430 17:01:42 -101.348870 0.0353 BFGS: 1431 17:01:42 -101.349932 0.0347 BFGS: 1432 17:01:42 -101.350912 0.0341 BFGS: 1433 17:01:42 -101.351916 0.0320 BFGS: 1434 17:01:42 -101.353331 0.0269 BFGS: 1435 17:01:43 -101.355364 0.0221 BFGS: 1436 17:01:43 -101.357410 0.0224 BFGS: 1437 17:01:43 -101.358430 0.0310 BFGS: 1438 17:01:43 -101.359034 0.0314 BFGS: 1439 17:01:43 -101.359462 0.0272 BFGS: 1440 17:01:43 -101.360080 0.0181 BFGS: 1441 17:01:43 -101.360776 0.0149 BFGS: 1442 17:01:43 -101.361382 0.0133 BFGS: 1443 17:01:43 -101.361760 0.0117 BFGS: 1444 17:01:43 -101.361974 0.0136 BFGS: 1445 17:01:44 -101.362144 0.0145 BFGS: 1446 17:01:44 -101.362330 0.0141 BFGS: 1447 17:01:44 -101.362581 0.0120 BFGS: 1448 17:01:44 -101.362892 0.0084 BFGS: 1449 17:01:44 -101.363178 0.0082 BFGS: 1450 17:01:44 -101.363352 0.0087 BFGS: 1451 17:01:44 -101.363442 0.0090 BFGS: 1452 17:01:44 -101.363521 0.0088 BFGS: 1453 17:01:44 -101.363641 0.0082 BFGS: 1454 17:01:44 -101.363805 0.0074 BFGS: 1455 17:01:44 -101.364010 0.0073 BFGS: 1456 17:01:45 -101.364125 0.0069 BFGS: 1457 17:01:45 -101.364199 0.0070 BFGS: 1458 17:01:45 -101.364280 0.0072 BFGS: 1459 17:01:45 -101.364329 0.0073 BFGS: 1460 17:01:45 -101.364447 0.0072 BFGS: 1461 17:01:45 -101.364555 0.0071 BFGS: 1462 17:01:45 -101.364698 0.0069 BFGS: 1463 17:01:45 -101.364838 0.0073 BFGS: 1464 17:01:45 -101.364968 0.0079 BFGS: 1465 17:01:45 -101.365066 0.0095 BFGS: 1466 17:01:46 -101.365164 0.0104 BFGS: 1467 17:01:46 -101.365301 0.0110 BFGS: 1468 17:01:46 -101.365544 0.0114 BFGS: 1469 17:01:46 -101.365968 0.0120 BFGS: 1470 17:01:46 -101.366608 0.0134 BFGS: 1471 17:01:46 -101.367226 0.0154 BFGS: 1472 17:01:46 -101.367825 0.0222 BFGS: 1473 17:01:46 -101.368300 0.0231 BFGS: 1474 17:01:46 -101.368787 0.0214 BFGS: 1475 17:01:46 -101.369364 0.0186 BFGS: 1476 17:01:46 -101.370184 0.0170 BFGS: 1477 17:01:47 -101.371295 0.0154 BFGS: 1478 17:01:47 -101.372193 0.0152 BFGS: 1479 17:01:47 -101.373015 0.0156 BFGS: 1480 17:01:47 -101.373767 0.0162 BFGS: 1481 17:01:47 -101.374557 0.0182 BFGS: 1482 17:01:47 -101.375207 0.0184 BFGS: 1483 17:01:47 -101.375786 0.0181 BFGS: 1484 17:01:47 -101.376284 0.0191 BFGS: 1485 17:01:47 -101.376811 0.0196 BFGS: 1486 17:01:47 -101.377505 0.0198 BFGS: 1487 17:01:48 -101.378497 0.0232 BFGS: 1488 17:01:48 -101.379807 0.0257 BFGS: 1489 17:01:48 -101.381351 0.0260 BFGS: 1490 17:01:48 -101.382959 0.0243 BFGS: 1491 17:01:48 -101.384583 0.0220 BFGS: 1492 17:01:48 -101.385772 0.0230 BFGS: 1493 17:01:48 -101.387039 0.0266 BFGS: 1494 17:01:48 -101.388138 0.0290 BFGS: 1495 17:01:48 -101.389243 0.0319 BFGS: 1496 17:01:48 -101.390242 0.0341 BFGS: 1497 17:01:48 -101.391192 0.0357 BFGS: 1498 17:01:49 -101.392237 0.0365 BFGS: 1499 17:01:49 -101.393375 0.0364 BFGS: 1500 17:01:49 -101.394627 0.0355 BFGS: 1501 17:01:49 -101.395976 0.0340 BFGS: 1502 17:01:49 -101.397442 0.0318 BFGS: 1503 17:01:49 -101.398708 0.0300 BFGS: 1504 17:01:49 -101.400259 0.0267 BFGS: 1505 17:01:49 -101.401946 0.0233 BFGS: 1506 17:01:49 -101.403965 0.0251 BFGS: 1507 17:01:49 -101.405409 0.0271 BFGS: 1508 17:01:49 -101.406362 0.0261 BFGS: 1509 17:01:50 -101.407313 0.0219 BFGS: 1510 17:01:50 -101.407939 0.0200 BFGS: 1511 17:01:50 -101.408461 0.0206 BFGS: 1512 17:01:50 -101.408953 0.0205 BFGS: 1513 17:01:50 -101.409635 0.0208 BFGS: 1514 17:01:50 -101.410347 0.0200 BFGS: 1515 17:01:50 -101.410887 0.0188 BFGS: 1516 17:01:50 -101.411193 0.0161 BFGS: 1517 17:01:50 -101.411337 0.0145 BFGS: 1518 17:01:50 -101.411489 0.0144 BFGS: 1519 17:01:51 -101.411629 0.0144 BFGS: 1520 17:01:51 -101.412087 0.0167 BFGS: 1521 17:01:51 -101.412457 0.0175 BFGS: 1522 17:01:51 -101.412990 0.0171 BFGS: 1523 17:01:51 -101.413268 0.0154 BFGS: 1524 17:01:51 -101.413406 0.0138 BFGS: 1525 17:01:51 -101.413492 0.0132 BFGS: 1526 17:01:51 -101.413635 0.0132 BFGS: 1527 17:01:51 -101.413880 0.0132 BFGS: 1528 17:01:51 -101.414258 0.0130 BFGS: 1529 17:01:51 -101.414646 0.0127 BFGS: 1530 17:01:52 -101.414879 0.0125 BFGS: 1531 17:01:52 -101.414977 0.0125 BFGS: 1532 17:01:52 -101.415046 0.0126 BFGS: 1533 17:01:52 -101.415150 0.0125 BFGS: 1534 17:01:52 -101.415317 0.0124 BFGS: 1535 17:01:52 -101.415535 0.0123 BFGS: 1536 17:01:52 -101.415721 0.0121 BFGS: 1537 17:01:52 -101.415827 0.0119 BFGS: 1538 17:01:52 -101.415895 0.0118 BFGS: 1539 17:01:52 -101.415987 0.0117 BFGS: 1540 17:01:53 -101.416169 0.0115 BFGS: 1541 17:01:53 -101.416546 0.0111 BFGS: 1542 17:01:53 -101.417142 0.0107 BFGS: 1543 17:01:53 -101.417748 0.0107 BFGS: 1544 17:01:53 -101.418341 0.0119 BFGS: 1545 17:01:53 -101.418841 0.0144 BFGS: 1546 17:01:53 -101.419139 0.0161 BFGS: 1547 17:01:53 -101.419487 0.0179 BFGS: 1548 17:01:53 -101.419772 0.0171 BFGS: 1549 17:01:53 -101.420669 0.0126 BFGS: 1550 17:01:53 -101.421344 0.0129 BFGS: 1551 17:01:54 -101.422006 0.0129 BFGS: 1552 17:01:54 -101.422621 0.0125 BFGS: 1553 17:01:54 -101.423203 0.0118 BFGS: 1554 17:01:54 -101.423782 0.0112 BFGS: 1555 17:01:54 -101.424263 0.0104 BFGS: 1556 17:01:54 -101.424614 0.0098 BFGS: 1557 17:01:54 -101.424866 0.0099 BFGS: 1558 17:01:54 -101.425052 0.0102 BFGS: 1559 17:01:54 -101.425229 0.0105 BFGS: 1560 17:01:54 -101.425471 0.0109 BFGS: 1561 17:01:55 -101.425839 0.0104 BFGS: 1562 17:01:55 -101.426376 0.0082 BFGS: 1563 17:01:55 -101.426983 0.0064 BFGS: 1564 17:01:55 -101.427164 0.0051 BFGS: 1565 17:01:55 -101.427247 0.0046 BFGS: 1566 17:01:55 -101.427274 0.0044 BFGS: 1567 17:01:55 -101.427319 0.0038 BFGS: 1568 17:01:55 -101.427375 0.0032 BFGS: 1569 17:01:55 -101.427487 0.0058 BFGS: 1570 17:01:55 -101.427540 0.0050 BFGS: 1571 17:01:55 -101.427624 0.0038 BFGS: 1572 17:01:56 -101.427654 0.0029 BFGS: 1573 17:01:56 -101.427678 0.0020 BFGS: 1574 17:01:56 -101.427694 0.0014 BFGS: 1575 17:01:56 -101.427706 0.0013 BFGS: 1576 17:01:56 -101.427712 0.0013 BFGS: 1577 17:01:56 -101.427714 0.0012 BFGS: 1578 17:01:56 -101.427716 0.0013 BFGS: 1579 17:01:56 -101.427718 0.0013 BFGS: 1580 17:01:56 -101.427722 0.0011 BFGS: 1581 17:01:56 -101.427727 0.0009 BFGS: 1582 17:01:56 -101.427730 0.0008 BFGS: 1583 17:01:57 -101.427732 0.0008 BFGS: 1584 17:01:57 -101.427732 0.0008 BFGS: 1585 17:01:57 -101.427733 0.0008 BFGS: 1586 17:01:57 -101.427733 0.0008 BFGS: 1587 17:01:57 -101.427734 0.0008 BFGS: 1588 17:01:57 -101.427734 0.0008 BFGS: 1589 17:01:57 -101.427735 0.0008 BFGS: 1590 17:01:57 -101.427736 0.0008 BFGS: 1591 17:01:57 -101.427736 0.0008 BFGS: 1592 17:01:57 -101.427736 0.0008 BFGS: 1593 17:01:58 -101.427736 0.0008 BFGS: 1594 17:01:58 -101.427736 0.0008 BFGS: 1595 17:01:58 -101.427737 0.0008 BFGS: 1596 17:01:58 -101.427738 0.0007 BFGS: 1597 17:01:58 -101.427739 0.0007 BFGS: 1598 17:01:58 -101.427739 0.0007 BFGS: 1599 17:01:58 -101.427739 0.0007 BFGS: 1600 17:01:58 -101.427740 0.0007 BFGS: 1601 17:01:58 -101.427740 0.0007 BFGS: 1602 17:01:58 -101.427740 0.0007 BFGS: 1603 17:01:58 -101.427741 0.0007 BFGS: 1604 17:01:59 -101.427742 0.0007 BFGS: 1605 17:01:59 -101.427743 0.0006 BFGS: 1606 17:01:59 -101.427744 0.0006 BFGS: 1607 17:01:59 -101.427744 0.0006 BFGS: 1608 17:01:59 -101.427744 0.0006 BFGS: 1609 17:01:59 -101.427744 0.0006 BFGS: 1610 17:01:59 -101.427744 0.0006 BFGS: 1611 17:01:59 -101.427744 0.0006 BFGS: 1612 17:01:59 -101.427745 0.0007 BFGS: 1613 17:01:59 -101.427745 0.0007 BFGS: 1614 17:02:00 -101.427746 0.0007 BFGS: 1615 17:02:00 -101.427746 0.0006 BFGS: 1616 17:02:00 -101.427746 0.0006 BFGS: 1617 17:02:00 -101.427746 0.0006 BFGS: 1618 17:02:00 -101.427746 0.0006 BFGS: 1619 17:02:00 -101.427746 0.0006 BFGS: 1620 17:02:00 -101.427746 0.0007 BFGS: 1621 17:02:00 -101.427746 0.0008 BFGS: 1622 17:02:00 -101.427746 0.0008 BFGS: 1623 17:02:00 -101.427746 0.0008 BFGS: 1624 17:02:00 -101.427746 0.0008 BFGS: 1625 17:02:01 -101.427746 0.0008 BFGS: 1626 17:02:01 -101.427746 0.0008 BFGS: 1627 17:02:01 -101.427746 0.0007 BFGS: 1628 17:02:01 -101.427746 0.0007 BFGS: 1629 17:02:01 -101.427746 0.0007 BFGS: 1630 17:02:01 -101.427746 0.0007 BFGS: 1631 17:02:01 -101.427746 0.0007 BFGS: 1632 17:02:01 -101.427746 0.0007 BFGS: 1633 17:02:01 -101.427746 0.0007 BFGS: 1634 17:02:01 -101.427746 0.0007 BFGS: 1635 17:02:01 -101.427746 0.0007 BFGS: 1636 17:02:02 -101.427746 0.0007 BFGS: 1637 17:02:02 -101.427746 0.0008 BFGS: 1638 17:02:02 -101.427747 0.0008 BFGS: 1639 17:02:02 -101.427747 0.0008 BFGS: 1640 17:02:02 -101.427747 0.0007 BFGS: 1641 17:02:02 -101.427747 0.0007 BFGS: 1642 17:02:02 -101.427747 0.0007 BFGS: 1643 17:02:02 -101.427747 0.0007 BFGS: 1644 17:02:02 -101.427747 0.0007 BFGS: 1645 17:02:02 -101.427747 0.0007 BFGS: 1646 17:02:03 -101.427748 0.0007 BFGS: 1647 17:02:03 -101.427751 0.0008 BFGS: 1648 17:02:03 -101.427757 0.0012 BFGS: 1649 17:02:03 -101.427768 0.0015 BFGS: 1650 17:02:03 -101.427780 0.0016 BFGS: 1651 17:02:03 -101.427792 0.0015 BFGS: 1652 17:02:03 -101.427804 0.0013 BFGS: 1653 17:02:03 -101.427815 0.0009 BFGS: 1654 17:02:03 -101.427821 0.0004 BFGS: 1655 17:02:03 -101.427823 0.0001 BFGS: 1656 17:02:03 -101.427823 0.0000 BFGS: 1657 17:02:04 -101.427823 0.0000 BFGS: 1658 17:02:04 -101.427823 0.0000 BFGS: 1659 17:02:04 -101.427823 0.0000 BFGS: 1660 17:02:04 -101.427823 0.0000 BFGS: 1661 17:02:04 -101.427823 0.0000 BFGS: 1662 17:02:04 -101.427823 0.0000 Minimization converged after 1662 steps. Maximum force component: 2.3646823162515754e-09 eV/Angstrom Maximum stress component: 7.397286373303183e-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([[21.894435098960123, -2.403956767125842e-17, 0.44094517958952284], [-1.1477039717831382e-17, 9.8561409064914, -9.065847359549071e-17], [-19.912167203774814, -2.0560188406460316e-16, 27.64276396913111]]) forces = [[ 4.38678888e-28 -3.77040563e-10 3.46859482e-27] [ 4.39537916e-28 -3.77040563e-10 3.46740229e-27] [-4.38801607e-28 3.77040563e-10 -3.46842446e-27] [-4.38556170e-28 3.77040563e-10 -3.46876518e-27] [-1.23838677e-10 1.71815485e-10 3.84401336e-10] [ 1.23838677e-10 1.71815485e-10 -3.84401336e-10] [-1.23838677e-10 1.71815485e-10 3.84401336e-10] [ 1.23838677e-10 1.71815485e-10 -3.84401336e-10] [ 1.23838677e-10 -1.71815485e-10 -3.84401336e-10] [-1.23838677e-10 -1.71815485e-10 3.84401336e-10] [ 1.23838677e-10 -1.71815485e-10 -3.84401336e-10] [-1.23838677e-10 -1.71815485e-10 3.84401336e-10] [-3.18274786e-10 7.61961406e-10 -1.31077216e-09] [ 3.18274786e-10 7.61961406e-10 1.31077216e-09] [-3.18274786e-10 7.61961406e-10 -1.31077216e-09] [ 3.18274786e-10 7.61961406e-10 1.31077216e-09] [ 3.18274786e-10 -7.61961406e-10 1.31077216e-09] [-3.18274786e-10 -7.61961406e-10 -1.31077216e-09] [ 3.18274786e-10 -7.61961406e-10 1.31077216e-09] [-3.18274786e-10 -7.61961406e-10 -1.31077216e-09] [ 1.01893886e-09 7.72543163e-11 3.19052932e-10] [-1.01893886e-09 7.72543163e-11 -3.19052932e-10] [ 1.01893886e-09 7.72543163e-11 3.19052932e-10] [-1.01893886e-09 7.72543163e-11 -3.19052932e-10] [-1.01893886e-09 -7.72543163e-11 -3.19052932e-10] [ 1.01893886e-09 -7.72543163e-11 3.19052932e-10] [-1.01893886e-09 -7.72543163e-11 -3.19052932e-10] [ 1.01893886e-09 -7.72543163e-11 3.19052932e-10] [ 1.68444244e-11 9.30221227e-10 -3.12328171e-10] [-1.68444244e-11 9.30221227e-10 3.12328171e-10] [ 1.68444244e-11 9.30221227e-10 -3.12328171e-10] [-1.68444244e-11 9.30221227e-10 3.12328171e-10] [-1.68444244e-11 -9.30221227e-10 3.12328171e-10] [ 1.68444244e-11 -9.30221227e-10 -3.12328171e-10] [-1.68444244e-11 -9.30221227e-10 3.12328171e-10] [ 1.68444244e-11 -9.30221227e-10 -3.12328171e-10] [-3.32060570e-10 -1.36063821e-11 -8.20619859e-10] [ 3.32060570e-10 -1.36063821e-11 8.20619859e-10] [-3.32060570e-10 -1.36063821e-11 -8.20619859e-10] [ 3.32060570e-10 -1.36063821e-11 8.20619859e-10] [ 3.32060570e-10 1.36063821e-11 8.20619859e-10] [-3.32060570e-10 1.36063821e-11 -8.20619859e-10] [ 3.32060570e-10 1.36063821e-11 8.20619859e-10] [-3.32060570e-10 1.36063821e-11 -8.20619859e-10] [ 1.48105578e-10 -6.77482745e-10 4.23519217e-10] [-1.48105578e-10 -6.77482745e-10 -4.23519217e-10] [ 1.48105578e-10 -6.77482745e-10 4.23519217e-10] [-1.48105578e-10 -6.77482745e-10 -4.23519217e-10] [-1.48105578e-10 6.77482745e-10 -4.23519217e-10] [ 1.48105578e-10 6.77482745e-10 4.23519217e-10] [-1.48105578e-10 6.77482745e-10 -4.23519217e-10] [ 1.48105578e-10 6.77482745e-10 4.23519217e-10] [-1.56851344e-09 -7.49513026e-10 9.55739063e-10] [ 1.56851344e-09 -7.49513026e-10 -9.55739063e-10] [-1.56851344e-09 -7.49513026e-10 9.55739063e-10] [ 1.56851344e-09 -7.49513026e-10 -9.55739063e-10] [ 1.56851344e-09 7.49513026e-10 -9.55739063e-10] [-1.56851344e-09 7.49513026e-10 9.55739063e-10] [ 1.56851344e-09 7.49513026e-10 -9.55739063e-10] [-1.56851344e-09 7.49513026e-10 9.55739063e-10] [-4.47685142e-10 1.99530271e-11 -1.73859538e-09] [ 4.47685142e-10 1.99530271e-11 1.73859538e-09] [-4.47685142e-10 1.99530271e-11 -1.73859538e-09] [ 4.47685142e-10 1.99530271e-11 1.73859538e-09] [ 4.47685142e-10 -1.99530271e-11 1.73859538e-09] [-4.47685142e-10 -1.99530271e-11 -1.73859538e-09] [ 4.47685142e-10 -1.99530271e-11 1.73859538e-09] [-4.47685142e-10 -1.99530271e-11 -1.73859538e-09] [ 1.83749024e-10 8.42827765e-11 -5.41147166e-10] [-1.83749024e-10 8.42827765e-11 5.41147166e-10] [ 1.83749024e-10 8.42827765e-11 -5.41147166e-10] [-1.83749024e-10 8.42827765e-11 5.41147166e-10] [-1.83749024e-10 -8.42827765e-11 5.41147166e-10] [ 1.83749024e-10 -8.42827765e-11 -5.41147166e-10] [-1.83749024e-10 -8.42827765e-11 5.41147166e-10] [ 1.83749024e-10 -8.42827765e-11 -5.41147166e-10] [-1.14597350e-09 -1.73963124e-09 2.36468232e-09] [ 1.14597350e-09 -1.73963124e-09 -2.36468232e-09] [-1.14597350e-09 -1.73963124e-09 2.36468232e-09] [ 1.14597350e-09 -1.73963124e-09 -2.36468232e-09] [ 1.14597350e-09 1.73963124e-09 -2.36468232e-09] [-1.14597350e-09 1.73963124e-09 2.36468232e-09] [ 1.14597350e-09 1.73963124e-09 -2.36468232e-09] [-1.14597350e-09 1.73963124e-09 2.36468232e-09] [-1.04476546e-09 -1.76259973e-10 8.37397441e-10] [ 1.04476546e-09 -1.76259973e-10 -8.37397441e-10] [-1.04476546e-09 -1.76259973e-10 8.37397441e-10] [ 1.04476546e-09 -1.76259973e-10 -8.37397441e-10] [ 1.04476546e-09 1.76259973e-10 -8.37397441e-10] [-1.04476546e-09 1.76259973e-10 8.37397441e-10] [ 1.04476546e-09 1.76259973e-10 -8.37397441e-10] [-1.04476546e-09 1.76259973e-10 8.37397441e-10] [-4.80656564e-10 -1.88899029e-10 1.37517640e-09] [ 4.80656564e-10 -1.88899029e-10 -1.37517640e-09] [-4.80656564e-10 -1.88899029e-10 1.37517640e-09] [ 4.80656564e-10 -1.88899029e-10 -1.37517640e-09] [ 4.80656564e-10 1.88899029e-10 -1.37517640e-09] [-4.80656564e-10 1.88899029e-10 1.37517640e-09] [ 4.80656564e-10 1.88899029e-10 -1.37517640e-09] [-4.80656564e-10 1.88899029e-10 1.37517640e-09] [-1.14855670e-28 9.84238656e-11 -9.04978864e-28] [-1.14610234e-28 9.84238656e-11 -9.05319588e-28] [ 1.14610234e-28 -9.84238656e-11 9.05319588e-28] [ 1.14610234e-28 -9.84238656e-11 9.05319588e-28] [ 1.34817644e-09 -1.28174247e-09 8.37930519e-10] [-1.34817644e-09 -1.28174247e-09 -8.37930519e-10] [ 1.34817644e-09 -1.28174247e-09 8.37930519e-10] [-1.34817644e-09 -1.28174247e-09 -8.37930519e-10] [-1.34817644e-09 1.28174247e-09 -8.37930519e-10] [ 1.34817644e-09 1.28174247e-09 8.37930519e-10] [-1.34817644e-09 1.28174247e-09 -8.37930519e-10] [ 1.34817644e-09 1.28174247e-09 8.37930519e-10] [-1.14822845e-09 6.98352646e-10 -1.27683818e-09] [ 1.14822845e-09 6.98352646e-10 1.27683818e-09] [-1.14822845e-09 6.98352646e-10 -1.27683818e-09] [ 1.14822845e-09 6.98352646e-10 1.27683818e-09] [ 1.14822845e-09 -6.98352646e-10 1.27683818e-09] [-1.14822845e-09 -6.98352646e-10 -1.27683818e-09] [ 1.14822845e-09 -6.98352646e-10 1.27683818e-09] [-1.14822845e-09 -6.98352646e-10 -1.27683818e-09]] stress = [-6.38535242e-12 7.39728637e-12 -1.19684748e-12 2.97179707e-30 2.59020726e-12 -9.76078607e-30] energy per atom = -0.845231855792296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0