element(s): ['N', 'U'] AFLOW prototype label: A3B2_cI80_206_e_ad Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8886', '0.77357468', '0.39792093', '0.13460381', '0.37104074'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'U', 'U'] representative atom coordinates = [[0.89792093 0.63460381 0.87104074] [0. 0. 0. ] [0.77357468 0. 0.25 ]] spacegroup = 206 cell = [[10.8886, 0, 0], [0, 10.8886, 0], [0, 0, 10.8886]] ========================================= Step Time Energy fmax BFGS: 0 18:10:09 -122.776281 65.0557 BFGS: 1 18:10:10 -136.306107 64.1205 BFGS: 2 18:10:10 -146.868369 63.2594 BFGS: 3 18:10:10 -156.520292 62.4717 BFGS: 4 18:10:10 -166.222421 61.6892 BFGS: 5 18:10:10 -176.129967 60.8831 BFGS: 6 18:10:10 -186.203594 60.0705 BFGS: 7 18:10:10 -196.257645 59.2621 BFGS: 8 18:10:10 -206.276054 58.4552 BFGS: 9 18:10:10 -216.235410 57.6487 BFGS: 10 18:10:10 -226.113106 56.8470 BFGS: 11 18:10:10 -235.891907 56.0545 BFGS: 12 18:10:10 -245.556944 55.2661 BFGS: 13 18:10:10 -255.098254 54.4855 BFGS: 14 18:10:10 -264.507179 53.7133 BFGS: 15 18:10:10 -273.778618 52.9543 BFGS: 16 18:10:10 -282.909546 52.2002 BFGS: 17 18:10:10 -291.899349 51.4583 BFGS: 18 18:10:11 -300.748112 50.7226 BFGS: 19 18:10:11 -309.456969 49.9960 BFGS: 20 18:10:11 -318.028531 49.2785 BFGS: 21 18:10:11 -326.465732 48.5698 BFGS: 22 18:10:11 -334.771892 47.8698 BFGS: 23 18:10:11 -342.950871 47.1807 BFGS: 24 18:10:11 -351.005665 46.4974 BFGS: 25 18:10:11 -358.940253 45.8220 BFGS: 26 18:10:11 -366.758064 45.1543 BFGS: 27 18:10:11 -374.462495 44.4942 BFGS: 28 18:10:11 -382.056838 43.8414 BFGS: 29 18:10:11 -389.544488 43.1982 BFGS: 30 18:10:11 -396.927925 42.5594 BFGS: 31 18:10:11 -404.210434 41.9273 BFGS: 32 18:10:11 -411.394620 41.3018 BFGS: 33 18:10:12 -418.482995 40.6826 BFGS: 34 18:10:12 -425.477978 40.0705 BFGS: 35 18:10:12 -432.381743 39.4636 BFGS: 36 18:10:12 -439.196577 38.8625 BFGS: 37 18:10:12 -445.924484 38.2672 BFGS: 38 18:10:12 -452.567378 37.6776 BFGS: 39 18:10:12 -459.127079 37.0934 BFGS: 40 18:10:12 -465.605320 36.5146 BFGS: 41 18:10:12 -472.003749 35.9411 BFGS: 42 18:10:12 -478.323936 35.3727 BFGS: 43 18:10:12 -484.567378 34.8093 BFGS: 44 18:10:12 -490.735507 34.2509 BFGS: 45 18:10:12 -496.829691 33.6972 BFGS: 46 18:10:12 -502.851245 33.1484 BFGS: 47 18:10:12 -508.801429 32.6041 BFGS: 48 18:10:12 -514.681455 32.0644 BFGS: 49 18:10:12 -520.492492 31.5292 BFGS: 50 18:10:12 -526.235665 30.9984 BFGS: 51 18:10:13 -531.912062 30.4718 BFGS: 52 18:10:13 -537.522734 29.9495 BFGS: 53 18:10:13 -543.068698 29.4313 BFGS: 54 18:10:13 -548.550940 28.9171 BFGS: 55 18:10:13 -553.970414 28.4070 BFGS: 56 18:10:13 -559.328048 27.9007 BFGS: 57 18:10:13 -564.624741 27.3983 BFGS: 58 18:10:13 -569.861368 26.8996 BFGS: 59 18:10:13 -575.038777 26.4046 BFGS: 60 18:10:13 -580.157795 25.9132 BFGS: 61 18:10:13 -585.219224 25.4254 BFGS: 62 18:10:13 -590.223843 24.9411 BFGS: 63 18:10:13 -595.172413 24.4602 BFGS: 64 18:10:13 -600.065670 23.9826 BFGS: 65 18:10:13 -604.904330 23.5083 BFGS: 66 18:10:13 -609.689090 23.0372 BFGS: 67 18:10:13 -614.420624 22.5693 BFGS: 68 18:10:13 -619.099586 22.1045 BFGS: 69 18:10:13 -623.726612 21.6427 BFGS: 70 18:10:14 -628.302314 21.1839 BFGS: 71 18:10:14 -632.827285 20.7280 BFGS: 72 18:10:14 -637.302115 20.2766 BFGS: 73 18:10:14 -641.727598 19.8263 BFGS: 74 18:10:14 -646.104006 19.3788 BFGS: 75 18:10:14 -650.431833 18.9339 BFGS: 76 18:10:14 -654.711558 18.4916 BFGS: 77 18:10:14 -658.944126 18.0552 BFGS: 78 18:10:14 -663.129357 17.6196 BFGS: 79 18:10:14 -667.267800 17.1848 BFGS: 80 18:10:14 -671.359895 16.7524 BFGS: 81 18:10:14 -675.405971 16.3223 BFGS: 82 18:10:14 -679.406341 15.8945 BFGS: 83 18:10:14 -683.361293 15.4689 BFGS: 84 18:10:14 -687.271091 15.0455 BFGS: 85 18:10:14 -691.135966 14.6242 BFGS: 86 18:10:15 -694.956119 14.2050 BFGS: 87 18:10:15 -698.731714 13.7878 BFGS: 88 18:10:15 -702.462877 13.3725 BFGS: 89 18:10:15 -706.149698 12.9591 BFGS: 90 18:10:15 -709.792223 12.5476 BFGS: 91 18:10:15 -713.390454 12.1380 BFGS: 92 18:10:15 -716.944349 11.7301 BFGS: 93 18:10:15 -720.453814 11.3239 BFGS: 94 18:10:15 -723.918707 10.9194 BFGS: 95 18:10:15 -727.339696 10.5195 BFGS: 96 18:10:15 -730.714698 10.1183 BFGS: 97 18:10:15 -734.044495 9.7186 BFGS: 98 18:10:16 -737.329450 9.3234 BFGS: 99 18:10:16 -740.568863 8.9327 BFGS: 100 18:10:16 -743.760859 8.5375 BFGS: 101 18:10:16 -746.906174 8.1468 BFGS: 102 18:10:16 -750.002951 7.7545 BFGS: 103 18:10:16 -753.051379 7.3635 BFGS: 104 18:10:16 -756.050460 6.9739 BFGS: 105 18:10:16 -758.999138 6.5856 BFGS: 106 18:10:16 -761.896821 6.2015 BFGS: 107 18:10:16 -764.744728 5.8317 BFGS: 108 18:10:16 -767.541373 5.4469 BFGS: 109 18:10:16 -770.281311 5.0636 BFGS: 110 18:10:17 -772.963395 4.6816 BFGS: 111 18:10:17 -775.586171 4.3009 BFGS: 112 18:10:17 -778.147938 3.9215 BFGS: 113 18:10:17 -780.646772 3.7583 BFGS: 114 18:10:17 -783.080538 3.6604 BFGS: 115 18:10:17 -785.446891 3.5596 BFGS: 116 18:10:17 -787.743272 3.4557 BFGS: 117 18:10:17 -789.966903 3.3488 BFGS: 118 18:10:17 -792.114772 3.2386 BFGS: 119 18:10:18 -794.183837 3.1251 BFGS: 120 18:10:18 -796.170315 3.0083 BFGS: 121 18:10:18 -798.070512 2.8879 BFGS: 122 18:10:18 -799.880361 2.7639 BFGS: 123 18:10:18 -801.595490 2.6361 BFGS: 124 18:10:18 -803.211199 2.5043 BFGS: 125 18:10:18 -804.722440 2.3686 BFGS: 126 18:10:18 -806.124164 2.2285 BFGS: 127 18:10:18 -807.410088 2.0842 BFGS: 128 18:10:18 -808.574075 1.9493 BFGS: 129 18:10:18 -809.609594 2.3029 BFGS: 130 18:10:18 -810.509059 2.6553 BFGS: 131 18:10:18 -811.264656 3.0069 BFGS: 132 18:10:19 -811.868164 3.3559 BFGS: 133 18:10:19 -812.311183 3.7104 BFGS: 134 18:10:19 -812.587913 4.0742 BFGS: 135 18:10:19 -812.696155 4.2351 BFGS: 136 18:10:19 -812.822782 4.3649 BFGS: 137 18:10:19 -812.964798 4.3976 BFGS: 138 18:10:19 -813.086400 4.3065 BFGS: 139 18:10:20 -813.165623 4.1764 BFGS: 140 18:10:20 -813.236773 4.0181 BFGS: 141 18:10:20 -813.294402 3.9170 BFGS: 142 18:10:20 -813.385822 3.8264 BFGS: 143 18:10:20 -813.476234 3.8403 BFGS: 144 18:10:21 -813.547310 3.9531 BFGS: 145 18:10:21 -813.577019 4.0571 BFGS: 146 18:10:21 -813.591347 4.1146 BFGS: 147 18:10:21 -813.601143 4.1469 BFGS: 148 18:10:21 -813.606717 4.1472 BFGS: 149 18:10:21 -813.610214 4.1270 BFGS: 150 18:10:22 -813.611742 4.1097 BFGS: 151 18:10:22 -813.612432 4.0926 BFGS: 152 18:10:22 -813.612675 4.0854 BFGS: 153 18:10:22 -813.612918 4.0738 BFGS: 154 18:10:22 -813.613059 4.0700 BFGS: 155 18:10:22 -813.613934 4.0547 BFGS: 156 18:10:22 -813.615724 4.0356 BFGS: 157 18:10:22 -813.620914 4.0011 BFGS: 158 18:10:23 -813.634006 3.9469 BFGS: 159 18:10:23 -813.668874 3.8596 BFGS: 160 18:10:23 -813.759798 3.7102 BFGS: 161 18:10:23 -813.964286 3.5058 BFGS: 162 18:10:23 -814.245561 3.3399 BFGS: 163 18:10:23 -814.602077 3.2036 BFGS: 164 18:10:23 -815.021047 3.0888 BFGS: 165 18:10:23 -815.490129 3.0819 BFGS: 166 18:10:23 -815.999504 3.1319 BFGS: 167 18:10:23 -816.541673 3.1740 BFGS: 168 18:10:24 -817.110906 3.2096 BFGS: 169 18:10:24 -817.702768 3.2397 BFGS: 170 18:10:24 -818.313761 3.2651 BFGS: 171 18:10:24 -818.941074 3.2863 BFGS: 172 18:10:24 -819.582400 3.3038 BFGS: 173 18:10:24 -820.235806 3.3178 BFGS: 174 18:10:24 -820.899641 3.3286 BFGS: 175 18:10:24 -821.572464 3.3365 BFGS: 176 18:10:24 -822.253131 3.3407 BFGS: 177 18:10:25 -822.939950 3.3448 BFGS: 178 18:10:25 -823.632191 3.3450 BFGS: 179 18:10:25 -824.329157 3.3426 BFGS: 180 18:10:25 -825.029768 3.3379 BFGS: 181 18:10:25 -825.733118 3.3309 BFGS: 182 18:10:25 -826.438367 3.3218 BFGS: 183 18:10:25 -827.144712 3.3106 BFGS: 184 18:10:25 -827.851387 3.2974 BFGS: 185 18:10:25 -828.557656 3.2822 BFGS: 186 18:10:25 -829.262813 3.2650 BFGS: 187 18:10:25 -829.966180 3.2461 BFGS: 188 18:10:25 -830.667111 3.2253 BFGS: 189 18:10:25 -831.364983 3.2028 BFGS: 190 18:10:25 -832.059203 3.1786 BFGS: 191 18:10:25 -832.749205 3.1527 BFGS: 192 18:10:25 -833.434445 3.1252 BFGS: 193 18:10:26 -834.114659 3.0934 BFGS: 194 18:10:26 -834.787234 3.0663 BFGS: 195 18:10:26 -835.454947 3.0347 BFGS: 196 18:10:26 -836.116676 2.9996 BFGS: 197 18:10:26 -836.769492 2.9672 BFGS: 198 18:10:26 -837.416107 2.9313 BFGS: 199 18:10:26 -838.055116 2.8937 BFGS: 200 18:10:26 -838.686171 2.8556 BFGS: 201 18:10:26 -839.308565 2.8150 BFGS: 202 18:10:26 -839.922099 2.7733 BFGS: 203 18:10:26 -840.526403 2.7302 BFGS: 204 18:10:26 -841.121146 2.6857 BFGS: 205 18:10:26 -841.706013 2.6400 BFGS: 206 18:10:26 -842.281421 2.5964 BFGS: 207 18:10:26 -842.847113 2.5502 BFGS: 208 18:10:26 -843.401782 2.5023 BFGS: 209 18:10:26 -843.945633 2.4521 BFGS: 210 18:10:26 -844.478366 2.4004 BFGS: 211 18:10:26 -844.999643 2.3474 BFGS: 212 18:10:26 -845.509180 2.2931 BFGS: 213 18:10:26 -846.007148 2.2401 BFGS: 214 18:10:27 -846.492606 2.1849 BFGS: 215 18:10:27 -846.966207 2.1272 BFGS: 216 18:10:27 -847.427715 2.0702 BFGS: 217 18:10:27 -847.875733 2.0113 BFGS: 218 18:10:27 -848.311079 1.9507 BFGS: 219 18:10:27 -848.733256 1.8888 BFGS: 220 18:10:27 -849.141994 1.8257 BFGS: 221 18:10:27 -849.537073 1.7616 BFGS: 222 18:10:27 -849.918294 1.6964 BFGS: 223 18:10:27 -850.285584 1.6316 BFGS: 224 18:10:27 -850.638563 1.5642 BFGS: 225 18:10:27 -850.977194 1.4954 BFGS: 226 18:10:27 -851.301245 1.4263 BFGS: 227 18:10:27 -851.611048 1.3582 BFGS: 228 18:10:27 -851.907199 1.2909 BFGS: 229 18:10:27 -852.192229 1.2306 BFGS: 230 18:10:27 -852.462358 1.1662 BFGS: 231 18:10:27 -852.718419 1.0981 BFGS: 232 18:10:27 -852.960595 1.0286 BFGS: 233 18:10:27 -853.188550 0.9603 BFGS: 234 18:10:27 -853.402503 0.8894 BFGS: 235 18:10:27 -853.602473 0.8184 BFGS: 236 18:10:28 -853.788783 0.7477 BFGS: 237 18:10:28 -853.961975 0.6782 BFGS: 238 18:10:28 -854.122817 0.6092 BFGS: 239 18:10:28 -854.272252 0.5419 BFGS: 240 18:10:28 -854.411401 0.4762 BFGS: 241 18:10:28 -854.544313 0.4127 BFGS: 242 18:10:28 -854.671905 0.3533 BFGS: 243 18:10:28 -854.795513 0.2959 BFGS: 244 18:10:28 -854.919741 0.2501 BFGS: 245 18:10:28 -855.046187 0.2768 BFGS: 246 18:10:28 -855.182622 0.3134 BFGS: 247 18:10:28 -855.341434 0.3620 BFGS: 248 18:10:28 -855.542882 0.4272 BFGS: 249 18:10:28 -855.823455 0.5186 BFGS: 250 18:10:28 -856.251967 0.6498 BFGS: 251 18:10:28 -856.969580 0.8646 BFGS: 252 18:10:28 -858.298615 1.1841 BFGS: 253 18:10:28 -860.986267 1.7668 BFGS: 254 18:10:28 -866.225632 2.7526 BFGS: 255 18:10:28 -874.297718 4.0975 BFGS: 256 18:10:28 -886.183418 5.9059 BFGS: 257 18:10:28 -903.140926 8.3044 BFGS: 258 18:10:28 -926.709355 11.3914 BFGS: 259 18:10:29 -958.444820 15.0249 BFGS: 260 18:10:29 -998.675759 18.1282 BFGS: 261 18:10:29 -1042.164482 16.5718 BFGS: 262 18:10:29 -1067.365409 4.9335 BFGS: 263 18:10:29 -1074.564270 3.5133 BFGS: 264 18:10:29 -1081.825646 4.0044 BFGS: 265 18:10:29 -1086.834204 3.4609 BFGS: 266 18:10:29 -1089.712897 2.2242 BFGS: 267 18:10:29 -1090.747347 1.5158 BFGS: 268 18:10:29 -1091.319377 0.9494 BFGS: 269 18:10:29 -1091.658746 0.7540 BFGS: 270 18:10:29 -1091.713389 0.6852 BFGS: 271 18:10:29 -1091.756076 0.6211 BFGS: 272 18:10:29 -1091.832178 0.4975 BFGS: 273 18:10:29 -1091.901913 0.4038 BFGS: 274 18:10:29 -1091.961784 0.3143 BFGS: 275 18:10:29 -1092.004766 0.1834 BFGS: 276 18:10:29 -1092.020880 0.0343 BFGS: 277 18:10:29 -1092.021289 0.0132 BFGS: 278 18:10:29 -1092.021379 0.0001 BFGS: 279 18:10:29 -1092.021379 0.0000 BFGS: 280 18:10:29 -1092.021379 0.0000 BFGS: 281 18:10:30 -1092.021379 0.0000 Minimization converged after 281 steps. Maximum force component: 4.1260942792816845e-10 eV/Angstrom Maximum stress component: 2.8157973608437975e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U'] basis = [[7.87186188e-01 5.76104252e-01 9.48440445e-01] [7.12813812e-01 4.23895748e-01 4.48440445e-01] [2.12813812e-01 7.61042516e-02 5.51559555e-01] [2.87186188e-01 9.23895748e-01 5.15595547e-02] [9.48440445e-01 7.87186188e-01 5.76104252e-01] [4.48440445e-01 7.12813812e-01 4.23895748e-01] [5.51559555e-01 2.12813812e-01 7.61042516e-02] [5.15595547e-02 2.87186188e-01 9.23895748e-01] [5.76104252e-01 9.48440445e-01 7.87186188e-01] [4.23895748e-01 4.48440445e-01 7.12813812e-01] [7.61042516e-02 5.51559555e-01 2.12813812e-01] [9.23895748e-01 5.15595547e-02 2.87186188e-01] [2.87186188e-01 7.61042516e-02 4.48440445e-01] [2.12813812e-01 9.23895748e-01 9.48440445e-01] [7.12813812e-01 5.76104252e-01 5.15595547e-02] [7.87186188e-01 4.23895748e-01 5.51559555e-01] [4.48440445e-01 2.87186188e-01 7.61042516e-02] [9.48440445e-01 2.12813812e-01 9.23895748e-01] [5.15595547e-02 7.12813812e-01 5.76104252e-01] [5.51559555e-01 7.87186188e-01 4.23895748e-01] [7.61042516e-02 4.48440445e-01 2.87186188e-01] [9.23895748e-01 9.48440445e-01 2.12813812e-01] [5.76104252e-01 5.15595547e-02 7.12813812e-01] [4.23895748e-01 5.51559555e-01 7.87186188e-01] [2.12813812e-01 4.23895748e-01 5.15595547e-02] [2.87186188e-01 5.76104252e-01 5.51559555e-01] [7.87186188e-01 9.23895748e-01 4.48440445e-01] [7.12813812e-01 7.61042516e-02 9.48440445e-01] [5.15595547e-02 2.12813812e-01 4.23895748e-01] [5.51559555e-01 2.87186188e-01 5.76104252e-01] [4.48440445e-01 7.87186188e-01 9.23895748e-01] [9.48440445e-01 7.12813812e-01 7.61042516e-02] [4.23895748e-01 5.15595547e-02 2.12813812e-01] [5.76104252e-01 5.51559555e-01 2.87186188e-01] [9.23895748e-01 4.48440445e-01 7.87186188e-01] [7.61042516e-02 9.48440445e-01 7.12813812e-01] [7.12813812e-01 9.23895748e-01 5.51559555e-01] [7.87186188e-01 7.61042516e-02 5.15595547e-02] [2.87186188e-01 4.23895748e-01 9.48440445e-01] [2.12813812e-01 5.76104252e-01 4.48440445e-01] [5.51559555e-01 7.12813812e-01 9.23895748e-01] [5.15595547e-02 7.87186188e-01 7.61042516e-02] [9.48440445e-01 2.87186188e-01 4.23895748e-01] [4.48440445e-01 2.12813812e-01 5.76104252e-01] [9.23895748e-01 5.51559555e-01 7.12813812e-01] [7.61042516e-02 5.15595547e-02 7.87186188e-01] [4.23895748e-01 9.48440445e-01 2.87186188e-01] [5.76104252e-01 4.48440445e-01 2.12813812e-01] [4.89417420e-16 0.00000000e+00 4.89417420e-16] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.89417420e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.89417420e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.89417420e-16 5.00000000e-01 4.89417420e-16] [5.00000000e-01 0.00000000e+00 4.89417420e-16] [4.89417420e-16 0.00000000e+00 5.00000000e-01] [6.93149497e-01 0.00000000e+00 2.50000000e-01] [8.06850503e-01 0.00000000e+00 7.50000000e-01] [3.06850503e-01 5.00000000e-01 2.50000000e-01] [1.93149497e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 6.93149497e-01 4.89417420e-16] [7.50000000e-01 8.06850503e-01 4.89417420e-16] [2.50000000e-01 3.06850503e-01 5.00000000e-01] [7.50000000e-01 1.93149497e-01 5.00000000e-01] [4.89417420e-16 2.50000000e-01 6.93149497e-01] [4.89417420e-16 7.50000000e-01 8.06850503e-01] [5.00000000e-01 2.50000000e-01 3.06850503e-01] [5.00000000e-01 7.50000000e-01 1.93149497e-01] [3.06850503e-01 3.54136501e-33 7.50000000e-01] [1.93149497e-01 3.66338011e-33 2.50000000e-01] [6.93149497e-01 5.00000000e-01 7.50000000e-01] [8.06850503e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.06850503e-01 4.89417420e-16] [2.50000000e-01 1.93149497e-01 4.89417420e-16] [7.50000000e-01 6.93149497e-01 5.00000000e-01] [2.50000000e-01 8.06850503e-01 5.00000000e-01] [4.89417420e-16 7.50000000e-01 3.06850503e-01] [4.89417420e-16 2.50000000e-01 1.93149497e-01] [5.00000000e-01 7.50000000e-01 6.93149497e-01] [5.00000000e-01 2.50000000e-01 8.06850503e-01]] cellpar = Cell([[11.086936482029351, -4.080043155201229e-36, 1.1166715249536057e-83], [1.2646466456916446e-36, 11.086936482029351, -2.453494054501671e-65], [-1.9363952556040098e-99, 3.034395911393461e-47, 11.086936482029351]]) forces = [[ 4.05774380e-10 -5.13255260e-11 2.80337998e-11] [-4.05774380e-10 5.13255260e-11 2.80337998e-11] [-4.05774380e-10 -5.13255260e-11 -2.80337998e-11] [ 4.05774380e-10 5.13255260e-11 -2.80337998e-11] [ 2.80337998e-11 4.05774380e-10 -5.13255260e-11] [ 2.80337998e-11 -4.05774380e-10 5.13255260e-11] [-2.80337998e-11 -4.05774380e-10 -5.13255260e-11] [-2.80337998e-11 4.05774380e-10 5.13255260e-11] [-5.13255260e-11 2.80337998e-11 4.05774380e-10] [ 5.13255260e-11 2.80337998e-11 -4.05774380e-10] [-5.13255260e-11 -2.80337998e-11 -4.05774380e-10] [ 5.13255260e-11 -2.80337998e-11 4.05774380e-10] [ 4.05774380e-10 -5.13255260e-11 2.80337998e-11] [-4.05774380e-10 5.13255260e-11 2.80337998e-11] [-4.05774380e-10 -5.13255260e-11 -2.80337998e-11] [ 4.05774380e-10 5.13255260e-11 -2.80337998e-11] [ 2.80337998e-11 4.05774380e-10 -5.13255260e-11] [ 2.80337998e-11 -4.05774380e-10 5.13255260e-11] [-2.80337998e-11 -4.05774380e-10 -5.13255260e-11] [-2.80337998e-11 4.05774380e-10 5.13255260e-11] [-5.13255260e-11 2.80337998e-11 4.05774380e-10] [ 5.13255260e-11 2.80337998e-11 -4.05774380e-10] [-5.13255260e-11 -2.80337998e-11 -4.05774380e-10] [ 5.13255260e-11 -2.80337998e-11 4.05774380e-10] [-4.05774380e-10 5.13255260e-11 -2.80337998e-11] [ 4.05774380e-10 -5.13255260e-11 -2.80337998e-11] [ 4.05774380e-10 5.13255260e-11 2.80337998e-11] [-4.05774380e-10 -5.13255260e-11 2.80337998e-11] [-2.80337998e-11 -4.05774380e-10 5.13255260e-11] [-2.80337998e-11 4.05774380e-10 -5.13255260e-11] [ 2.80337998e-11 4.05774380e-10 5.13255260e-11] [ 2.80337998e-11 -4.05774380e-10 -5.13255260e-11] [ 5.13255260e-11 -2.80337998e-11 -4.05774380e-10] [-5.13255260e-11 -2.80337998e-11 4.05774380e-10] [ 5.13255260e-11 2.80337998e-11 4.05774380e-10] [-5.13255260e-11 2.80337998e-11 -4.05774380e-10] [-4.05774380e-10 5.13255260e-11 -2.80337998e-11] [ 4.05774380e-10 -5.13255260e-11 -2.80337998e-11] [ 4.05774380e-10 5.13255260e-11 2.80337998e-11] [-4.05774380e-10 -5.13255260e-11 2.80337998e-11] [-2.80337998e-11 -4.05774380e-10 5.13255260e-11] [-2.80337998e-11 4.05774380e-10 -5.13255260e-11] [ 2.80337998e-11 4.05774380e-10 5.13255260e-11] [ 2.80337998e-11 -4.05774380e-10 -5.13255260e-11] [ 5.13255260e-11 -2.80337998e-11 -4.05774380e-10] [-5.13255260e-11 -2.80337998e-11 4.05774380e-10] [ 5.13255260e-11 2.80337998e-11 4.05774380e-10] [-5.13255260e-11 2.80337998e-11 -4.05774380e-10] [ 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] [ 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] [ 4.12609428e-10 1.09325634e-30 -1.16614010e-29] [-4.12609428e-10 -2.18651269e-30 -2.91535025e-30] [-4.12609428e-10 5.83070050e-30 -7.57991065e-29] [ 4.12609428e-10 -8.74605075e-30 1.60344264e-29] [ 1.16614010e-29 4.12609428e-10 -1.16614010e-29] [-3.64418781e-29 -4.12609428e-10 2.33228020e-29] [-4.70648614e-47 -4.12609428e-10 -1.49411700e-29] [ 3.64418781e-29 4.12609428e-10 -8.74605075e-30] [ 1.49644545e-66 1.31190761e-29 4.12609428e-10] [ 2.38694302e-29 -2.91535025e-29 -4.12609428e-10] [ 4.37302537e-30 -2.47804771e-29 -4.12609428e-10] [-8.74605075e-30 5.83070050e-29 4.12609428e-10] [-4.12609428e-10 -2.91535025e-30 -4.37302537e-30] [ 4.12609428e-10 -2.04074517e-29 5.83070050e-30] [ 4.12609428e-10 -1.19347151e-29 2.91535025e-30] [-4.12609428e-10 -8.74605075e-30 -1.16614010e-29] [-1.31190761e-29 -4.12609428e-10 -4.19081598e-30] [ 2.33228020e-29 4.12609428e-10 2.18651269e-30] [-1.45767512e-30 4.12609428e-10 -1.45767512e-29] [ 1.74921015e-29 -4.12609428e-10 9.13087921e-76] [-2.91535025e-30 3.49842030e-29 -4.12609428e-10] [ 2.91535025e-30 2.62381522e-29 4.12609428e-10] [-4.00860659e-30 5.83070050e-30 4.12609428e-10] [ 1.04770400e-30 3.20688527e-29 -4.12609428e-10]] stress = [ 2.81579736e-11 2.81579736e-11 2.81579736e-11 1.33601488e-74 -9.14822360e-83 3.34253594e-35] energy per atom = -13.65026724065308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0