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 17:39:00 -122.776281 65.055662 BFGS: 1 17:39:00 -136.306107 64.120529 BFGS: 2 17:39:00 -146.868369 63.259448 BFGS: 3 17:39:00 -156.520292 62.471653 BFGS: 4 17:39:01 -166.222421 61.689170 BFGS: 5 17:39:01 -176.129967 60.883076 BFGS: 6 17:39:01 -186.203594 60.070461 BFGS: 7 17:39:01 -196.257645 59.262090 BFGS: 8 17:39:01 -206.276054 58.455185 BFGS: 9 17:39:01 -216.235410 57.648675 BFGS: 10 17:39:01 -226.113106 56.846996 BFGS: 11 17:39:01 -235.891907 56.054541 BFGS: 12 17:39:01 -245.556944 55.266076 BFGS: 13 17:39:01 -255.098254 54.485484 BFGS: 14 17:39:02 -264.507179 53.713343 BFGS: 15 17:39:02 -273.778618 52.954349 BFGS: 16 17:39:02 -282.909546 52.200180 BFGS: 17 17:39:03 -291.899349 51.458326 BFGS: 18 17:39:03 -300.748112 50.722566 BFGS: 19 17:39:04 -309.456969 49.996020 BFGS: 20 17:39:04 -318.028531 49.278487 BFGS: 21 17:39:05 -326.465732 48.569810 BFGS: 22 17:39:05 -334.771892 47.869786 BFGS: 23 17:39:06 -342.950871 47.180743 BFGS: 24 17:39:06 -351.005665 46.497359 BFGS: 25 17:39:06 -358.940253 45.821958 BFGS: 26 17:39:07 -366.758064 45.154306 BFGS: 27 17:39:07 -374.462495 44.494184 BFGS: 28 17:39:08 -382.056838 43.841375 BFGS: 29 17:39:08 -389.544488 43.198211 BFGS: 30 17:39:08 -396.927925 42.559416 BFGS: 31 17:39:09 -404.210434 41.927346 BFGS: 32 17:39:10 -411.394620 41.301806 BFGS: 33 17:39:10 -418.482995 40.682629 BFGS: 34 17:39:11 -425.477978 40.070495 BFGS: 35 17:39:11 -432.381743 39.463561 BFGS: 36 17:39:12 -439.196577 38.862527 BFGS: 37 17:39:12 -445.924484 38.267245 BFGS: 38 17:39:12 -452.567378 37.677584 BFGS: 39 17:39:13 -459.127079 37.093414 BFGS: 40 17:39:13 -465.605320 36.514615 BFGS: 41 17:39:14 -472.003749 35.941069 BFGS: 42 17:39:14 -478.323936 35.372665 BFGS: 43 17:39:14 -484.567378 34.809294 BFGS: 44 17:39:15 -490.735507 34.250853 BFGS: 45 17:39:15 -496.829691 33.697243 BFGS: 46 17:39:15 -502.851245 33.148367 BFGS: 47 17:39:16 -508.801429 32.604131 BFGS: 48 17:39:16 -514.681455 32.064446 BFGS: 49 17:39:16 -520.492492 31.529223 BFGS: 50 17:39:17 -526.235665 30.998377 BFGS: 51 17:39:17 -531.912062 30.471824 BFGS: 52 17:39:18 -537.522734 29.949484 BFGS: 53 17:39:18 -543.068698 29.431278 BFGS: 54 17:39:18 -548.550940 28.917127 BFGS: 55 17:39:18 -553.970414 28.406955 BFGS: 56 17:39:18 -559.328048 27.900688 BFGS: 57 17:39:18 -564.624741 27.398253 BFGS: 58 17:39:18 -569.861368 26.899578 BFGS: 59 17:39:19 -575.038777 26.404592 BFGS: 60 17:39:19 -580.157795 25.913224 BFGS: 61 17:39:19 -585.219224 25.425408 BFGS: 62 17:39:19 -590.223843 24.941074 BFGS: 63 17:39:19 -595.172413 24.460155 BFGS: 64 17:39:19 -600.065670 23.982587 BFGS: 65 17:39:19 -604.904330 23.508303 BFGS: 66 17:39:19 -609.689090 23.037239 BFGS: 67 17:39:19 -614.420624 22.569332 BFGS: 68 17:39:19 -619.099586 22.104518 BFGS: 69 17:39:19 -623.726612 21.642734 BFGS: 70 17:39:19 -628.302314 21.183920 BFGS: 71 17:39:19 -632.827285 20.728013 BFGS: 72 17:39:19 -637.302115 20.276606 BFGS: 73 17:39:19 -641.727598 19.826327 BFGS: 74 17:39:19 -646.104006 19.378770 BFGS: 75 17:39:19 -650.431833 18.933880 BFGS: 76 17:39:19 -654.711558 18.491601 BFGS: 77 17:39:20 -658.944126 18.055161 BFGS: 78 17:39:20 -663.129357 17.619577 BFGS: 79 17:39:20 -667.267800 17.184791 BFGS: 80 17:39:20 -671.359895 16.752390 BFGS: 81 17:39:20 -675.405971 16.322317 BFGS: 82 17:39:20 -679.406341 15.894517 BFGS: 83 17:39:20 -683.361293 15.468936 BFGS: 84 17:39:20 -687.271091 15.045521 BFGS: 85 17:39:20 -691.135966 14.624220 BFGS: 86 17:39:20 -694.956119 14.204981 BFGS: 87 17:39:20 -698.731714 13.787753 BFGS: 88 17:39:20 -702.462877 13.372485 BFGS: 89 17:39:20 -706.149698 12.959129 BFGS: 90 17:39:20 -709.792223 12.547636 BFGS: 91 17:39:20 -713.390454 12.137959 BFGS: 92 17:39:20 -716.944349 11.730052 BFGS: 93 17:39:20 -720.453814 11.323870 BFGS: 94 17:39:21 -723.918707 10.919368 BFGS: 95 17:39:21 -727.339696 10.519450 BFGS: 96 17:39:21 -730.714698 10.118251 BFGS: 97 17:39:21 -734.044495 9.718607 BFGS: 98 17:39:21 -737.329450 9.323419 BFGS: 99 17:39:21 -740.568863 8.932667 BFGS: 100 17:39:21 -743.760859 8.537544 BFGS: 101 17:39:21 -746.906174 8.146770 BFGS: 102 17:39:21 -750.002951 7.754488 BFGS: 103 17:39:21 -753.051379 7.363534 BFGS: 104 17:39:21 -756.050460 6.973897 BFGS: 105 17:39:21 -758.999138 6.585564 BFGS: 106 17:39:21 -761.896821 6.201454 BFGS: 107 17:39:21 -764.744728 5.831690 BFGS: 108 17:39:21 -767.541373 5.446926 BFGS: 109 17:39:21 -770.281311 5.063583 BFGS: 110 17:39:21 -772.963395 4.681585 BFGS: 111 17:39:22 -775.586171 4.300896 BFGS: 112 17:39:22 -778.147938 3.921500 BFGS: 113 17:39:22 -780.646772 3.758274 BFGS: 114 17:39:22 -783.080538 3.660392 BFGS: 115 17:39:22 -785.446891 3.559580 BFGS: 116 17:39:22 -787.743272 3.455743 BFGS: 117 17:39:22 -789.966903 3.348785 BFGS: 118 17:39:22 -792.114772 3.238608 BFGS: 119 17:39:22 -794.183837 3.125114 BFGS: 120 17:39:22 -796.170315 3.008280 BFGS: 121 17:39:22 -798.070512 2.887897 BFGS: 122 17:39:22 -799.880361 2.763860 BFGS: 123 17:39:22 -801.595490 2.636052 BFGS: 124 17:39:22 -803.211199 2.504339 BFGS: 125 17:39:22 -804.722440 2.368566 BFGS: 126 17:39:22 -806.124164 2.228549 BFGS: 127 17:39:22 -807.410088 2.084159 BFGS: 128 17:39:22 -808.574075 1.949267 BFGS: 129 17:39:23 -809.609594 2.302924 BFGS: 130 17:39:23 -810.509059 2.655280 BFGS: 131 17:39:23 -811.264656 3.006868 BFGS: 132 17:39:23 -811.868164 3.355857 BFGS: 133 17:39:23 -812.311183 3.710404 BFGS: 134 17:39:23 -812.587913 4.074220 BFGS: 135 17:39:23 -812.696155 4.235074 BFGS: 136 17:39:23 -812.822782 4.364925 BFGS: 137 17:39:23 -812.964798 4.397604 BFGS: 138 17:39:23 -813.086400 4.306458 BFGS: 139 17:39:23 -813.165623 4.176357 BFGS: 140 17:39:23 -813.236773 4.018116 BFGS: 141 17:39:23 -813.294402 3.917020 BFGS: 142 17:39:23 -813.385822 3.826436 BFGS: 143 17:39:23 -813.476234 3.840290 BFGS: 144 17:39:23 -813.547310 3.953100 BFGS: 145 17:39:23 -813.577019 4.057147 BFGS: 146 17:39:24 -813.591347 4.114601 BFGS: 147 17:39:24 -813.601143 4.146910 BFGS: 148 17:39:24 -813.606717 4.147157 BFGS: 149 17:39:24 -813.610214 4.126962 BFGS: 150 17:39:24 -813.611742 4.109681 BFGS: 151 17:39:24 -813.612432 4.092600 BFGS: 152 17:39:24 -813.612675 4.085418 BFGS: 153 17:39:24 -813.612918 4.073796 BFGS: 154 17:39:24 -813.613059 4.069982 BFGS: 155 17:39:24 -813.613934 4.054695 BFGS: 156 17:39:24 -813.615724 4.035618 BFGS: 157 17:39:24 -813.620914 4.001059 BFGS: 158 17:39:24 -813.634006 3.946891 BFGS: 159 17:39:24 -813.668874 3.859615 BFGS: 160 17:39:24 -813.759798 3.710180 BFGS: 161 17:39:24 -813.964286 3.505839 BFGS: 162 17:39:24 -814.245561 3.339947 BFGS: 163 17:39:25 -814.602077 3.203588 BFGS: 164 17:39:25 -815.021047 3.088807 BFGS: 165 17:39:25 -815.490129 3.081931 BFGS: 166 17:39:25 -815.999504 3.131905 BFGS: 167 17:39:25 -816.541673 3.173999 BFGS: 168 17:39:25 -817.110906 3.209611 BFGS: 169 17:39:25 -817.702768 3.239744 BFGS: 170 17:39:25 -818.313761 3.265136 BFGS: 171 17:39:25 -818.941074 3.286342 BFGS: 172 17:39:25 -819.582400 3.303783 BFGS: 173 17:39:25 -820.235806 3.317789 BFGS: 174 17:39:25 -820.899641 3.328621 BFGS: 175 17:39:25 -821.572464 3.336489 BFGS: 176 17:39:25 -822.253131 3.340691 BFGS: 177 17:39:25 -822.939950 3.344791 BFGS: 178 17:39:25 -823.632191 3.344972 BFGS: 179 17:39:25 -824.329157 3.342621 BFGS: 180 17:39:26 -825.029768 3.337908 BFGS: 181 17:39:26 -825.733118 3.330947 BFGS: 182 17:39:26 -826.438367 3.321822 BFGS: 183 17:39:26 -827.144712 3.310604 BFGS: 184 17:39:26 -827.851387 3.297360 BFGS: 185 17:39:26 -828.557656 3.282152 BFGS: 186 17:39:26 -829.262813 3.265038 BFGS: 187 17:39:26 -829.966180 3.246074 BFGS: 188 17:39:26 -830.667111 3.225309 BFGS: 189 17:39:26 -831.364983 3.202794 BFGS: 190 17:39:26 -832.059203 3.178575 BFGS: 191 17:39:26 -832.749205 3.152694 BFGS: 192 17:39:26 -833.434445 3.125191 BFGS: 193 17:39:26 -834.114659 3.093404 BFGS: 194 17:39:26 -834.787234 3.066252 BFGS: 195 17:39:26 -835.454947 3.034733 BFGS: 196 17:39:27 -836.116676 2.999627 BFGS: 197 17:39:27 -836.769492 2.967169 BFGS: 198 17:39:27 -837.416107 2.931312 BFGS: 199 17:39:27 -838.055116 2.893731 BFGS: 200 17:39:27 -838.686171 2.855567 BFGS: 201 17:39:27 -839.308565 2.815042 BFGS: 202 17:39:27 -839.922099 2.773274 BFGS: 203 17:39:27 -840.526403 2.730154 BFGS: 204 17:39:27 -841.121146 2.685713 BFGS: 205 17:39:27 -841.706013 2.639970 BFGS: 206 17:39:27 -842.281421 2.596396 BFGS: 207 17:39:27 -842.847113 2.550195 BFGS: 208 17:39:27 -843.401782 2.502296 BFGS: 209 17:39:27 -843.945633 2.452137 BFGS: 210 17:39:27 -844.478366 2.400427 BFGS: 211 17:39:27 -844.999643 2.347389 BFGS: 212 17:39:28 -845.509180 2.293105 BFGS: 213 17:39:28 -846.007148 2.240053 BFGS: 214 17:39:28 -846.492606 2.184852 BFGS: 215 17:39:28 -846.966207 2.127241 BFGS: 216 17:39:28 -847.427715 2.070226 BFGS: 217 17:39:28 -847.875733 2.011265 BFGS: 218 17:39:28 -848.311079 1.950686 BFGS: 219 17:39:28 -848.733256 1.888797 BFGS: 220 17:39:28 -849.141994 1.825735 BFGS: 221 17:39:28 -849.537073 1.761573 BFGS: 222 17:39:28 -849.918294 1.696360 BFGS: 223 17:39:28 -850.285584 1.631648 BFGS: 224 17:39:28 -850.638563 1.564152 BFGS: 225 17:39:28 -850.977194 1.495445 BFGS: 226 17:39:28 -851.301245 1.426277 BFGS: 227 17:39:28 -851.611048 1.358161 BFGS: 228 17:39:28 -851.907199 1.290941 BFGS: 229 17:39:29 -852.192229 1.230643 BFGS: 230 17:39:29 -852.462358 1.166229 BFGS: 231 17:39:29 -852.718419 1.098053 BFGS: 232 17:39:29 -852.960595 1.028619 BFGS: 233 17:39:29 -853.188550 0.960301 BFGS: 234 17:39:29 -853.402503 0.889440 BFGS: 235 17:39:29 -853.602473 0.818446 BFGS: 236 17:39:29 -853.788783 0.747660 BFGS: 237 17:39:29 -853.961975 0.678185 BFGS: 238 17:39:29 -854.122817 0.609187 BFGS: 239 17:39:29 -854.272252 0.541879 BFGS: 240 17:39:29 -854.411401 0.476163 BFGS: 241 17:39:29 -854.544313 0.412657 BFGS: 242 17:39:29 -854.671905 0.353318 BFGS: 243 17:39:29 -854.795513 0.295921 BFGS: 244 17:39:29 -854.919741 0.250088 BFGS: 245 17:39:29 -855.046187 0.276800 BFGS: 246 17:39:29 -855.182622 0.313354 BFGS: 247 17:39:30 -855.341434 0.361950 BFGS: 248 17:39:30 -855.542882 0.427243 BFGS: 249 17:39:30 -855.823455 0.518647 BFGS: 250 17:39:30 -856.251967 0.649779 BFGS: 251 17:39:30 -856.969580 0.864562 BFGS: 252 17:39:30 -858.298615 1.184143 BFGS: 253 17:39:30 -860.986267 1.766802 BFGS: 254 17:39:30 -866.225632 2.752555 BFGS: 255 17:39:30 -874.297718 4.097523 BFGS: 256 17:39:30 -886.183417 5.905851 BFGS: 257 17:39:30 -903.140925 8.304439 BFGS: 258 17:39:30 -926.709354 11.391404 BFGS: 259 17:39:30 -958.444818 15.024922 BFGS: 260 17:39:30 -998.675756 18.128154 BFGS: 261 17:39:30 -1042.164479 16.571821 BFGS: 262 17:39:30 -1067.365408 4.933451 BFGS: 263 17:39:30 -1074.564270 3.513307 BFGS: 264 17:39:31 -1081.825646 4.004354 BFGS: 265 17:39:31 -1086.834203 3.460879 BFGS: 266 17:39:31 -1089.712897 2.224192 BFGS: 267 17:39:31 -1090.747347 1.515837 BFGS: 268 17:39:31 -1091.319377 0.949439 BFGS: 269 17:39:31 -1091.658746 0.753961 BFGS: 270 17:39:31 -1091.713389 0.685193 BFGS: 271 17:39:32 -1091.756076 0.621079 BFGS: 272 17:39:32 -1091.832178 0.497493 BFGS: 273 17:39:32 -1091.901913 0.403811 BFGS: 274 17:39:33 -1091.961784 0.314319 BFGS: 275 17:39:33 -1092.004766 0.183375 BFGS: 276 17:39:33 -1092.020880 0.034331 BFGS: 277 17:39:34 -1092.021289 0.013191 BFGS: 278 17:39:34 -1092.021379 0.000080 BFGS: 279 17:39:34 -1092.021379 0.000002 BFGS: 280 17:39:35 -1092.021379 0.000000 BFGS: 281 17:39:35 -1092.021379 0.000000 Minimization converged after 281 steps. Maximum force component: 4.125214308011967e-10 eV/Angstrom Maximum stress component: 2.8161595742712967e-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] [3.26278280e-16 1.00000000e+00 3.26278280e-16] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [3.26278280e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.26278280e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.26278280e-16 5.00000000e-01 3.26278280e-16] [5.00000000e-01 1.00000000e+00 3.26278280e-16] [3.26278280e-16 1.00000000e+00 5.00000000e-01] [6.93149497e-01 1.00000000e+00 2.50000000e-01] [8.06850503e-01 1.00000000e+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 3.26278280e-16] [7.50000000e-01 8.06850503e-01 3.26278280e-16] [2.50000000e-01 3.06850503e-01 5.00000000e-01] [7.50000000e-01 1.93149497e-01 5.00000000e-01] [3.26278280e-16 2.50000000e-01 6.93149497e-01] [3.26278280e-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 1.00000000e+00 7.50000000e-01] [1.93149497e-01 1.00000000e+00 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 3.26278280e-16] [2.50000000e-01 1.93149497e-01 3.26278280e-16] [7.50000000e-01 6.93149497e-01 5.00000000e-01] [2.50000000e-01 8.06850503e-01 5.00000000e-01] [3.26278280e-16 7.50000000e-01 3.06850503e-01] [3.26278280e-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([[11.086936482029353, 8.466729836971276e-37, -2.317268655937685e-84], [7.53545144721693e-37, 11.086936482029353, -1.9980879473999383e-65], [-1.5247166819298862e-99, 3.034395911393461e-47, 11.086936482029353]]) forces = [[ 4.05616713e-10 -5.13636384e-11 2.82872386e-11] [-4.05616713e-10 5.13636384e-11 2.82872386e-11] [-4.05616713e-10 -5.13636384e-11 -2.82872386e-11] [ 4.05616713e-10 5.13636384e-11 -2.82872386e-11] [ 2.82872386e-11 4.05616713e-10 -5.13636384e-11] [ 2.82872386e-11 -4.05616713e-10 5.13636384e-11] [-2.82872386e-11 -4.05616713e-10 -5.13636384e-11] [-2.82872386e-11 4.05616713e-10 5.13636384e-11] [-5.13636384e-11 2.82872386e-11 4.05616713e-10] [ 5.13636384e-11 2.82872386e-11 -4.05616713e-10] [-5.13636384e-11 -2.82872386e-11 -4.05616713e-10] [ 5.13636384e-11 -2.82872386e-11 4.05616713e-10] [ 4.05616713e-10 -5.13636384e-11 2.82872386e-11] [-4.05616713e-10 5.13636384e-11 2.82872386e-11] [-4.05616713e-10 -5.13636384e-11 -2.82872386e-11] [ 4.05616713e-10 5.13636384e-11 -2.82872386e-11] [ 2.82872386e-11 4.05616713e-10 -5.13636384e-11] [ 2.82872386e-11 -4.05616713e-10 5.13636384e-11] [-2.82872386e-11 -4.05616713e-10 -5.13636384e-11] [-2.82872386e-11 4.05616713e-10 5.13636384e-11] [-5.13636384e-11 2.82872386e-11 4.05616713e-10] [ 5.13636384e-11 2.82872386e-11 -4.05616713e-10] [-5.13636384e-11 -2.82872386e-11 -4.05616713e-10] [ 5.13636384e-11 -2.82872386e-11 4.05616713e-10] [-4.05616713e-10 5.13636384e-11 -2.82872386e-11] [ 4.05616713e-10 -5.13636384e-11 -2.82872386e-11] [ 4.05616713e-10 5.13636384e-11 2.82872386e-11] [-4.05616713e-10 -5.13636384e-11 2.82872386e-11] [-2.82872386e-11 -4.05616713e-10 5.13636384e-11] [-2.82872386e-11 4.05616713e-10 -5.13636384e-11] [ 2.82872386e-11 4.05616713e-10 5.13636384e-11] [ 2.82872386e-11 -4.05616713e-10 -5.13636384e-11] [ 5.13636384e-11 -2.82872386e-11 -4.05616713e-10] [-5.13636384e-11 -2.82872386e-11 4.05616713e-10] [ 5.13636384e-11 2.82872386e-11 4.05616713e-10] [-5.13636384e-11 2.82872386e-11 -4.05616713e-10] [-4.05616713e-10 5.13636384e-11 -2.82872386e-11] [ 4.05616713e-10 -5.13636384e-11 -2.82872386e-11] [ 4.05616713e-10 5.13636384e-11 2.82872386e-11] [-4.05616713e-10 -5.13636384e-11 2.82872386e-11] [-2.82872386e-11 -4.05616713e-10 5.13636384e-11] [-2.82872386e-11 4.05616713e-10 -5.13636384e-11] [ 2.82872386e-11 4.05616713e-10 5.13636384e-11] [ 2.82872386e-11 -4.05616713e-10 -5.13636384e-11] [ 5.13636384e-11 -2.82872386e-11 -4.05616713e-10] [-5.13636384e-11 -2.82872386e-11 4.05616713e-10] [ 5.13636384e-11 2.82872386e-11 4.05616713e-10] [-5.13636384e-11 2.82872386e-11 -4.05616713e-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] [ 4.12521431e-10 3.15029090e-47 -4.66456040e-29] [-4.12521431e-10 2.91535025e-30 -1.02037259e-29] [-4.12521431e-10 -1.45767512e-30 -1.16614010e-29] [ 4.12521431e-10 1.45767512e-30 4.15437411e-29] [-1.16614010e-29 4.12521431e-10 -7.43446217e-76] [-1.09325634e-28 -4.12521431e-10 2.91535025e-30] [ 5.83070050e-29 -4.12521431e-10 7.43446217e-76] [ 2.62381522e-29 4.12521431e-10 -7.43446217e-76] [ 4.50785415e-66 6.63242182e-29 4.12521431e-10] [ 2.91535025e-30 -5.83070050e-29 -4.12521431e-10] [ 1.68425320e-66 2.47804771e-29 -4.12521431e-10] [-5.83070050e-30 -2.33228020e-29 4.12521431e-10] [-4.12521431e-10 1.45767512e-30 3.60774593e-29] [ 4.12521431e-10 -1.45767512e-30 2.33228020e-29] [ 4.12521431e-10 3.15029090e-47 -4.28192068e-29] [-4.12521431e-10 -2.91535025e-30 3.49842030e-29] [ 2.67847804e-29 -4.12521431e-10 -5.83070050e-30] [ 1.39936812e-28 4.12521431e-10 -7.43446217e-76] [-1.32648436e-28 4.12521431e-10 -7.43446217e-76] [-2.80378193e-47 -4.12521431e-10 7.43446217e-76] [-5.83070050e-30 -6.99684060e-29 -4.12521431e-10] [-1.45767512e-30 1.05681447e-28 4.12521431e-10] [-8.71848714e-66 -1.28275411e-28 4.12521431e-10] [ 2.91535025e-30 -6.23156116e-29 -4.12521431e-10]] stress = [ 2.81615957e-11 2.81615957e-11 2.81615957e-11 1.69589725e-74 -5.85486311e-81 2.13922300e-33] energy per atom = -13.650267240653061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0