element(s): ['B', 'N'] AFLOW prototype label: AB_oF32_70_e_f Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0526', '0.97416556', '0.71109945', '0.27505371', '0.94759177'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34994629 0. 0. ] [0. 0.67740823 0. ]] spacegroup = 70 cell = [[7.0526, 0, 0], [0, 6.8704, 0], [0, 0, 5.0151]] ========================================= Step Time Energy fmax BFGS: 0 14:38:01 -453.883654 18.878896 BFGS: 1 14:38:01 -469.263503 7.336458 BFGS: 2 14:38:01 -470.423041 7.099810 BFGS: 3 14:38:01 -471.597581 6.910913 BFGS: 4 14:38:01 -472.621844 6.652139 BFGS: 5 14:38:01 -473.731662 6.435818 BFGS: 6 14:38:01 -474.826835 6.289422 BFGS: 7 14:38:01 -475.911025 6.133282 BFGS: 8 14:38:01 -476.983788 5.966908 BFGS: 9 14:38:01 -478.044432 5.789273 BFGS: 10 14:38:01 -479.092256 5.599281 BFGS: 11 14:38:02 -480.110613 5.399031 BFGS: 12 14:38:02 -481.071829 5.194071 BFGS: 13 14:38:02 -481.974829 4.985675 BFGS: 14 14:38:02 -482.819675 4.775318 BFGS: 15 14:38:02 -483.607584 4.564614 BFGS: 16 14:38:02 -484.340879 4.355264 BFGS: 17 14:38:02 -485.022886 4.148979 BFGS: 18 14:38:02 -485.659861 4.126206 BFGS: 19 14:38:02 -486.250689 4.203419 BFGS: 20 14:38:02 -486.804851 4.280807 BFGS: 21 14:38:02 -487.328113 4.354534 BFGS: 22 14:38:02 -487.825865 4.425004 BFGS: 23 14:38:02 -488.303196 4.492221 BFGS: 24 14:38:02 -488.764685 4.556289 BFGS: 25 14:38:02 -489.214255 4.617381 BFGS: 26 14:38:02 -489.655055 4.675751 BFGS: 27 14:38:02 -490.089401 4.731758 BFGS: 28 14:38:02 -490.518804 4.785873 BFGS: 29 14:38:02 -490.944175 4.838672 BFGS: 30 14:38:02 -491.366217 4.890797 BFGS: 31 14:38:02 -491.785794 4.942963 BFGS: 32 14:38:02 -492.204213 4.996327 BFGS: 33 14:38:02 -492.624080 5.045225 BFGS: 34 14:38:02 -493.044304 5.092890 BFGS: 35 14:38:02 -493.466621 5.136789 BFGS: 36 14:38:03 -493.893080 5.177536 BFGS: 37 14:38:03 -494.326255 5.214820 BFGS: 38 14:38:03 -494.769055 5.248371 BFGS: 39 14:38:03 -495.224612 5.277790 BFGS: 40 14:38:03 -495.696151 5.302593 BFGS: 41 14:38:03 -496.187056 5.322205 BFGS: 42 14:38:03 -496.702572 5.335435 BFGS: 43 14:38:03 -497.246848 5.341507 BFGS: 44 14:38:03 -497.817898 5.340554 BFGS: 45 14:38:03 -498.416171 5.331665 BFGS: 46 14:38:03 -499.039853 5.316282 BFGS: 47 14:38:03 -499.663387 5.305285 BFGS: 48 14:38:03 -500.288020 5.284937 BFGS: 49 14:38:03 -500.912445 5.257605 BFGS: 50 14:38:03 -501.535815 5.222571 BFGS: 51 14:38:03 -502.157167 5.179719 BFGS: 52 14:38:03 -502.775533 5.128855 BFGS: 53 14:38:03 -503.389927 5.069833 BFGS: 54 14:38:03 -503.999354 5.002537 BFGS: 55 14:38:03 -504.602819 4.926887 BFGS: 56 14:38:03 -505.199332 4.842844 BFGS: 57 14:38:03 -505.787918 4.750415 BFGS: 58 14:38:03 -506.367625 4.649655 BFGS: 59 14:38:03 -506.937535 4.540673 BFGS: 60 14:38:03 -507.496773 4.423634 BFGS: 61 14:38:04 -508.044521 4.298765 BFGS: 62 14:38:04 -508.580447 4.172610 BFGS: 63 14:38:04 -509.104230 4.042640 BFGS: 64 14:38:04 -509.615048 3.947347 BFGS: 65 14:38:04 -510.111618 4.161629 BFGS: 66 14:38:04 -510.594122 4.381957 BFGS: 67 14:38:04 -511.062229 4.607494 BFGS: 68 14:38:04 -511.515837 4.837819 BFGS: 69 14:38:04 -511.957424 5.125948 BFGS: 70 14:38:04 -512.382337 5.352649 BFGS: 71 14:38:04 -512.795737 5.594940 BFGS: 72 14:38:04 -513.195378 5.838024 BFGS: 73 14:38:04 -513.582207 6.083413 BFGS: 74 14:38:04 -513.956853 6.330228 BFGS: 75 14:38:04 -514.320120 6.577959 BFGS: 76 14:38:04 -514.673144 6.837225 BFGS: 77 14:38:04 -515.016476 7.082905 BFGS: 78 14:38:04 -515.352229 7.340688 BFGS: 79 14:38:04 -515.680173 7.585300 BFGS: 80 14:38:04 -516.002188 7.831174 BFGS: 81 14:38:04 -516.318936 8.075427 BFGS: 82 14:38:04 -516.631546 8.318292 BFGS: 83 14:38:04 -516.941040 8.559660 BFGS: 84 14:38:05 -517.248651 8.799588 BFGS: 85 14:38:05 -517.555269 9.039132 BFGS: 86 14:38:05 -517.861215 9.275811 BFGS: 87 14:38:05 -518.167523 9.511758 BFGS: 88 14:38:05 -518.474774 9.746966 BFGS: 89 14:38:05 -518.783475 9.981729 BFGS: 90 14:38:05 -519.093974 10.216321 BFGS: 91 14:38:05 -519.406386 10.450947 BFGS: 92 14:38:05 -519.720083 10.684969 BFGS: 93 14:38:05 -520.037269 10.926123 BFGS: 94 14:38:05 -520.358184 11.170827 BFGS: 95 14:38:05 -520.683610 11.418782 BFGS: 96 14:38:05 -521.014336 11.697525 BFGS: 97 14:38:05 -521.356445 11.971902 BFGS: 98 14:38:05 -521.703056 12.225964 BFGS: 99 14:38:05 -522.057588 12.483431 BFGS: 100 14:38:05 -522.420520 12.742195 BFGS: 101 14:38:05 -522.792716 13.002165 BFGS: 102 14:38:05 -523.174997 13.263030 BFGS: 103 14:38:05 -523.568185 13.524513 BFGS: 104 14:38:05 -523.973096 13.786344 BFGS: 105 14:38:05 -524.390528 14.048272 BFGS: 106 14:38:05 -524.821264 14.310061 BFGS: 107 14:38:06 -525.266780 14.595911 BFGS: 108 14:38:06 -525.732544 14.868375 BFGS: 109 14:38:06 -526.211079 15.127980 BFGS: 110 14:38:06 -526.705812 15.387029 BFGS: 111 14:38:06 -527.220760 15.691907 BFGS: 112 14:38:06 -527.752744 15.955688 BFGS: 113 14:38:06 -528.298359 16.209561 BFGS: 114 14:38:06 -528.858219 16.460520 BFGS: 115 14:38:06 -529.432680 16.708767 BFGS: 116 14:38:06 -530.022066 16.954389 BFGS: 117 14:38:06 -530.626678 17.197489 BFGS: 118 14:38:06 -531.246796 17.438181 BFGS: 119 14:38:06 -531.882680 17.676595 BFGS: 120 14:38:06 -532.534578 17.912866 BFGS: 121 14:38:06 -533.203416 18.154232 BFGS: 122 14:38:06 -533.890002 18.387389 BFGS: 123 14:38:06 -534.595037 18.622674 BFGS: 124 14:38:06 -535.319336 18.855140 BFGS: 125 14:38:06 -536.061575 19.083683 BFGS: 126 14:38:06 -536.821230 19.308491 BFGS: 127 14:38:06 -537.599022 19.532057 BFGS: 128 14:38:06 -538.395597 19.755646 BFGS: 129 14:38:07 -539.210325 19.977921 BFGS: 130 14:38:07 -540.044455 20.198854 BFGS: 131 14:38:07 -540.896943 20.419823 BFGS: 132 14:38:07 -541.768013 20.640790 BFGS: 133 14:38:07 -542.658317 20.864355 BFGS: 134 14:38:07 -543.568967 21.087269 BFGS: 135 14:38:07 -544.499035 21.308875 BFGS: 136 14:38:07 -545.448707 21.530775 BFGS: 137 14:38:07 -546.418239 21.753424 BFGS: 138 14:38:07 -547.407915 21.977049 BFGS: 139 14:38:07 -548.418035 22.201832 BFGS: 140 14:38:07 -549.448917 22.427944 BFGS: 141 14:38:07 -550.502478 22.693174 BFGS: 142 14:38:07 -551.578602 22.923946 BFGS: 143 14:38:07 -552.676711 23.156272 BFGS: 144 14:38:07 -553.797447 23.412032 BFGS: 145 14:38:07 -554.941956 23.645035 BFGS: 146 14:38:07 -556.109444 23.882562 BFGS: 147 14:38:07 -557.300534 24.123296 BFGS: 148 14:38:07 -558.515767 24.366999 BFGS: 149 14:38:07 -559.755680 24.613739 BFGS: 150 14:38:08 -561.020832 24.863670 BFGS: 151 14:38:08 -562.311813 25.116973 BFGS: 152 14:38:08 -563.629243 25.373843 BFGS: 153 14:38:08 -564.975007 25.691120 BFGS: 154 14:38:08 -566.349623 25.952307 BFGS: 155 14:38:08 -567.752500 26.219999 BFGS: 156 14:38:08 -569.184664 26.502514 BFGS: 157 14:38:08 -570.647899 26.780251 BFGS: 158 14:38:08 -572.142213 27.063075 BFGS: 159 14:38:08 -573.668551 27.351107 BFGS: 160 14:38:08 -575.227903 27.644547 BFGS: 161 14:38:08 -576.821466 27.944164 BFGS: 162 14:38:08 -578.450387 28.249772 BFGS: 163 14:38:08 -580.115757 28.561111 BFGS: 164 14:38:08 -581.818772 28.878727 BFGS: 165 14:38:08 -583.560743 29.203019 BFGS: 166 14:38:08 -585.343082 29.534336 BFGS: 167 14:38:08 -587.167305 29.873012 BFGS: 168 14:38:08 -589.035032 30.219390 BFGS: 169 14:38:09 -590.947997 30.573820 BFGS: 170 14:38:09 -592.908062 30.936670 BFGS: 171 14:38:09 -594.917221 31.308326 BFGS: 172 14:38:09 -596.973811 31.722093 BFGS: 173 14:38:09 -599.072655 32.109951 BFGS: 174 14:38:09 -601.217298 32.545163 BFGS: 175 14:38:09 -603.406120 32.948528 BFGS: 176 14:38:09 -605.643552 33.361410 BFGS: 177 14:38:09 -607.930922 33.783664 BFGS: 178 14:38:09 -610.270092 34.215905 BFGS: 179 14:38:09 -612.662568 34.656910 BFGS: 180 14:38:09 -615.111193 35.108107 BFGS: 181 14:38:09 -617.618347 35.569746 BFGS: 182 14:38:09 -620.186706 36.042151 BFGS: 183 14:38:09 -622.819232 36.525688 BFGS: 184 14:38:09 -625.519502 37.025316 BFGS: 185 14:38:09 -628.290729 37.532365 BFGS: 186 14:38:09 -631.136954 38.051781 BFGS: 187 14:38:09 -634.062554 38.584015 BFGS: 188 14:38:10 -637.072448 39.132377 BFGS: 189 14:38:10 -640.180492 39.693927 BFGS: 190 14:38:10 -643.383885 40.269566 BFGS: 191 14:38:10 -646.695005 40.859992 BFGS: 192 14:38:10 -650.113394 41.464358 BFGS: 193 14:38:10 -653.648054 42.083461 BFGS: 194 14:38:10 -657.312551 42.751194 BFGS: 195 14:38:10 -661.112431 43.430422 BFGS: 196 14:38:10 -665.064329 44.097309 BFGS: 197 14:38:10 -669.179154 44.808765 BFGS: 198 14:38:10 -673.473753 45.507265 BFGS: 199 14:38:10 -677.958499 46.218898 BFGS: 200 14:38:10 -682.650108 46.941577 BFGS: 201 14:38:10 -687.566209 47.671988 BFGS: 202 14:38:10 -692.724857 48.405098 BFGS: 203 14:38:10 -698.144677 49.139698 BFGS: 204 14:38:10 -703.842433 49.852754 BFGS: 205 14:38:10 -709.828180 50.577721 BFGS: 206 14:38:11 -716.094829 51.206203 BFGS: 207 14:38:11 -722.642049 51.772962 BFGS: 208 14:38:11 -729.436958 52.211227 BFGS: 209 14:38:11 -736.421650 52.505686 BFGS: 210 14:38:11 -743.470574 52.520071 BFGS: 211 14:38:11 -750.403598 52.240368 BFGS: 212 14:38:11 -757.003060 51.633176 BFGS: 213 14:38:11 -763.061833 50.716028 BFGS: 214 14:38:11 -768.455074 49.565156 BFGS: 215 14:38:11 -773.176393 48.293193 BFGS: 216 14:38:11 -777.317095 47.032286 BFGS: 217 14:38:11 -781.008197 45.811616 BFGS: 218 14:38:11 -784.378412 44.689925 BFGS: 219 14:38:11 -787.528746 43.676406 BFGS: 220 14:38:11 -790.532602 42.764951 BFGS: 221 14:38:11 -793.441438 41.942816 BFGS: 222 14:38:11 -796.292390 41.276170 BFGS: 223 14:38:12 -799.109672 40.591305 BFGS: 224 14:38:12 -801.912880 39.951981 BFGS: 225 14:38:12 -804.716192 39.346368 BFGS: 226 14:38:12 -807.530693 38.763926 BFGS: 227 14:38:12 -810.365179 38.195421 BFGS: 228 14:38:12 -813.228128 37.644116 BFGS: 229 14:38:12 -816.122623 37.081842 BFGS: 230 14:38:12 -819.053952 36.512738 BFGS: 231 14:38:12 -822.025548 35.939655 BFGS: 232 14:38:12 -825.038885 35.384852 BFGS: 233 14:38:12 -828.095687 34.771241 BFGS: 234 14:38:12 -831.197385 34.136733 BFGS: 235 14:38:12 -834.344489 33.479270 BFGS: 236 14:38:12 -837.537671 32.801126 BFGS: 237 14:38:12 -840.776562 32.091824 BFGS: 238 14:38:12 -844.003736 31.367873 BFGS: 239 14:38:12 -847.205583 30.632262 BFGS: 240 14:38:13 -850.386423 29.895433 BFGS: 241 14:38:13 -853.549059 29.134349 BFGS: 242 14:38:13 -856.696152 28.359268 BFGS: 243 14:38:13 -859.830086 27.569509 BFGS: 244 14:38:13 -862.954563 26.757307 BFGS: 245 14:38:13 -866.068248 26.010015 BFGS: 246 14:38:13 -869.174792 26.612876 BFGS: 247 14:38:13 -872.275008 27.202972 BFGS: 248 14:38:13 -875.369695 27.780490 BFGS: 249 14:38:13 -878.461319 28.345710 BFGS: 250 14:38:13 -881.548165 28.898511 BFGS: 251 14:38:13 -884.631566 29.440156 BFGS: 252 14:38:13 -887.711954 29.970685 BFGS: 253 14:38:13 -890.789729 30.490168 BFGS: 254 14:38:13 -893.868000 30.998673 BFGS: 255 14:38:13 -896.944726 31.502841 BFGS: 256 14:38:14 -900.019847 31.991157 BFGS: 257 14:38:14 -903.093136 32.468499 BFGS: 258 14:38:14 -906.167133 32.940857 BFGS: 259 14:38:14 -909.238639 33.395046 BFGS: 260 14:38:14 -912.310481 33.839466 BFGS: 261 14:38:14 -915.382577 34.275752 BFGS: 262 14:38:14 -918.454369 34.701131 BFGS: 263 14:38:14 -921.526312 35.112392 BFGS: 264 14:38:14 -924.597273 35.516608 BFGS: 265 14:38:14 -927.666722 35.907430 BFGS: 266 14:38:14 -930.734950 36.285138 BFGS: 267 14:38:14 -933.802081 36.649615 BFGS: 268 14:38:14 -936.869674 37.003220 BFGS: 269 14:38:14 -939.937205 37.345446 BFGS: 270 14:38:14 -943.002682 37.670959 BFGS: 271 14:38:15 -946.066588 37.980617 BFGS: 272 14:38:15 -949.129070 38.271193 BFGS: 273 14:38:15 -952.190462 38.549421 BFGS: 274 14:38:15 -955.250163 38.810561 BFGS: 275 14:38:15 -958.308123 39.056958 BFGS: 276 14:38:15 -961.364256 39.288532 BFGS: 277 14:38:15 -964.418483 39.492039 BFGS: 278 14:38:15 -967.471300 39.678457 BFGS: 279 14:38:15 -970.521790 39.845265 BFGS: 280 14:38:15 -973.569437 39.991022 BFGS: 281 14:38:15 -976.614996 40.114614 BFGS: 282 14:38:15 -979.658017 40.206978 BFGS: 283 14:38:15 -982.696318 40.284506 BFGS: 284 14:38:15 -985.730485 40.333277 BFGS: 285 14:38:15 -988.760344 40.593286 BFGS: 286 14:38:16 -991.783724 40.931126 BFGS: 287 14:38:16 -994.801040 41.244774 BFGS: 288 14:38:16 -997.812117 41.533689 BFGS: 289 14:38:16 -1000.815248 41.796687 BFGS: 290 14:38:16 -1003.809794 42.031376 BFGS: 291 14:38:16 -1006.794855 42.235724 BFGS: 292 14:38:16 -1009.769500 42.407207 BFGS: 293 14:38:16 -1012.732711 42.543193 BFGS: 294 14:38:16 -1015.683400 42.640840 BFGS: 295 14:38:16 -1018.622455 42.699767 BFGS: 296 14:38:16 -1021.544965 43.702002 BFGS: 297 14:38:16 -1024.451850 45.435484 BFGS: 298 14:38:16 -1027.341761 47.137824 BFGS: 299 14:38:17 -1030.212734 48.828830 BFGS: 300 14:38:17 -1033.064307 50.430061 BFGS: 301 14:38:17 -1035.895259 52.028159 BFGS: 302 14:38:17 -1038.702878 53.609708 BFGS: 303 14:38:17 -1041.485947 55.139372 BFGS: 304 14:38:17 -1044.245806 56.580912 BFGS: 305 14:38:17 -1046.980228 57.968762 BFGS: 306 14:38:17 -1049.690979 59.262538 BFGS: 307 14:38:17 -1052.383702 60.392343 BFGS: 308 14:38:17 -1055.051945 61.442927 BFGS: 309 14:38:17 -1057.704738 62.329839 BFGS: 310 14:38:17 -1060.349879 63.015707 BFGS: 311 14:38:17 -1062.998725 63.452857 BFGS: 312 14:38:17 -1065.668542 63.577343 BFGS: 313 14:38:18 -1068.385731 63.299913 BFGS: 314 14:38:18 -1071.142279 62.503059 BFGS: 315 14:38:18 -1073.711908 61.165578 BFGS: 316 14:38:18 -1076.156822 59.248803 BFGS: 317 14:38:18 -1078.528587 56.740679 BFGS: 318 14:38:18 -1080.861954 53.657161 BFGS: 319 14:38:18 -1083.171109 50.040214 BFGS: 320 14:38:18 -1085.449331 45.952482 BFGS: 321 14:38:18 -1087.671239 41.471031 BFGS: 322 14:38:18 -1089.796782 36.681347 BFGS: 323 14:38:18 -1091.776437 31.671534 BFGS: 324 14:38:18 -1093.556965 26.526530 BFGS: 325 14:38:18 -1095.086754 21.322601 BFGS: 326 14:38:18 -1096.320724 16.134956 BFGS: 327 14:38:19 -1097.219525 11.015420 BFGS: 328 14:38:19 -1097.736464 6.240620 BFGS: 329 14:38:19 -1097.901704 2.955134 BFGS: 330 14:38:19 -1097.937617 3.605293 BFGS: 331 14:38:19 -1097.994528 4.581453 BFGS: 332 14:38:19 -1098.006974 4.556198 BFGS: 333 14:38:19 -1098.013669 4.332566 BFGS: 334 14:38:19 -1098.020139 4.058862 BFGS: 335 14:38:19 -1098.027491 4.184468 BFGS: 336 14:38:19 -1098.031927 4.082466 BFGS: 337 14:38:19 -1098.033687 3.857430 BFGS: 338 14:38:19 -1098.034435 3.821701 BFGS: 339 14:38:19 -1098.034752 3.886702 BFGS: 340 14:38:19 -1098.034863 3.911739 BFGS: 341 14:38:20 -1098.034991 3.952975 BFGS: 342 14:38:20 -1098.035077 3.967845 BFGS: 343 14:38:20 -1098.035555 4.019267 BFGS: 344 14:38:20 -1098.036556 4.081929 BFGS: 345 14:38:20 -1098.039414 4.186567 BFGS: 346 14:38:20 -1098.046576 4.332083 BFGS: 347 14:38:20 -1098.065124 4.522351 BFGS: 348 14:38:20 -1098.110620 4.697315 BFGS: 349 14:38:20 -1098.213122 4.641513 BFGS: 350 14:38:20 -1098.390948 3.876112 BFGS: 351 14:38:20 -1098.566505 3.002579 BFGS: 352 14:38:20 -1098.681871 1.693434 BFGS: 353 14:38:20 -1098.705205 0.419721 BFGS: 354 14:38:20 -1098.707192 0.020449 BFGS: 355 14:38:21 -1098.707200 0.002671 BFGS: 356 14:38:21 -1098.707200 0.000402 BFGS: 357 14:38:21 -1098.707200 0.000073 BFGS: 358 14:38:21 -1098.707200 0.000005 BFGS: 359 14:38:21 -1098.707200 0.000000 BFGS: 360 14:38:21 -1098.707200 0.000000 BFGS: 361 14:38:21 -1098.707200 0.000000 Minimization converged after 361 steps. Maximum force component: 4.8660833100450246e-09 eV/Angstrom Maximum stress component: 2.125990889523883e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.14444327e-01 0.00000000e+00 0.00000000e+00] [6.85555673e-01 0.00000000e+00 2.64204016e-32] [9.35555673e-01 2.50000000e-01 2.50000000e-01] [5.64444327e-01 2.50000000e-01 2.50000000e-01] [3.14444327e-01 5.00000000e-01 5.00000000e-01] [6.85555673e-01 5.00000000e-01 5.00000000e-01] [9.35555673e-01 7.50000000e-01 7.50000000e-01] [5.64444327e-01 7.50000000e-01 7.50000000e-01] [8.14444327e-01 8.09583186e-32 5.00000000e-01] [1.85555673e-01 6.56227786e-32 5.00000000e-01] [4.35555673e-01 2.50000000e-01 7.50000000e-01] [6.44443267e-02 2.50000000e-01 7.50000000e-01] [8.14444327e-01 5.00000000e-01 5.85382800e-32] [1.85555673e-01 5.00000000e-01 0.00000000e+00] [4.35555673e-01 7.50000000e-01 2.50000000e-01] [6.44443267e-02 7.50000000e-01 2.50000000e-01] [3.65417842e-32 8.25622438e-01 2.46158118e-33] [0.00000000e+00 1.74377562e-01 4.45416258e-34] [2.50000000e-01 4.24377562e-01 2.50000000e-01] [2.50000000e-01 7.56224382e-02 2.50000000e-01] [0.00000000e+00 3.25622438e-01 5.00000000e-01] [3.65555713e-32 6.74377562e-01 5.00000000e-01] [2.50000000e-01 9.24377562e-01 7.50000000e-01] [2.50000000e-01 5.75622438e-01 7.50000000e-01] [5.00000000e-01 8.25622438e-01 5.00000000e-01] [5.00000000e-01 1.74377562e-01 5.00000000e-01] [7.50000000e-01 4.24377562e-01 7.50000000e-01] [7.50000000e-01 7.56224382e-02 7.50000000e-01] [5.00000000e-01 3.25622438e-01 0.00000000e+00] [5.00000000e-01 6.74377562e-01 0.00000000e+00] [7.50000000e-01 9.24377562e-01 2.50000000e-01] [7.50000000e-01 5.75622438e-01 2.50000000e-01]] cellpar = Cell([4.2630132148286775, 3.9268557666446244, 5.657469443862078]) forces = [[-4.86608331e-09 -6.19548599e-30 -2.00833041e-29] [ 4.86608331e-09 0.00000000e+00 -1.33888694e-29] [ 4.86608331e-09 0.00000000e+00 5.13239994e-29] [-4.86608331e-09 -3.09774299e-29 1.78518259e-29] [-4.86608331e-09 2.47819440e-29 0.00000000e+00] [ 4.86608331e-09 -4.95638879e-29 -4.46295647e-30] [ 4.86608331e-09 0.00000000e+00 -1.11573912e-29] [-4.86608331e-09 -8.05413179e-29 -1.78518259e-29] [-4.86608331e-09 4.95638879e-29 -8.92591293e-30] [ 4.86608331e-09 3.09774299e-29 1.78518259e-29] [ 4.86608331e-09 -1.85864580e-29 -1.78518259e-29] [-4.86608331e-09 2.47819440e-29 4.46295647e-30] [-4.86608331e-09 0.00000000e+00 -8.92591293e-30] [ 4.86608331e-09 6.19548599e-29 -3.57036517e-29] [ 4.86608331e-09 5.57593739e-29 3.79351300e-29] [-4.86608331e-09 0.00000000e+00 4.90925211e-29] [ 3.20528738e-30 -2.94756195e-09 1.78518259e-29] [-3.02663202e-29 2.94756195e-09 1.11573912e-29] [ 0.00000000e+00 2.94756195e-09 -7.53123904e-30] [ 0.00000000e+00 -2.94756195e-09 3.90508691e-30] [ 3.36292446e-30 -2.94756195e-09 1.78518259e-29] [-2.01775468e-29 2.94756195e-09 8.92591293e-30] [ 6.72584893e-30 2.94756195e-09 -4.46295647e-30] [ 8.40731116e-30 -2.94756195e-09 2.23147823e-30] [-8.40731116e-30 -2.94756195e-09 -8.92591293e-30] [-1.00887734e-29 2.94756195e-09 -8.92591293e-30] [-3.36292446e-30 2.94756195e-09 2.03622389e-29] [-6.72584893e-30 -2.94756195e-09 -8.92591293e-30] [ 0.00000000e+00 -2.94756195e-09 -4.46295647e-30] [-2.69033957e-29 2.94756195e-09 -4.46295647e-30] [-3.36292446e-30 2.94756195e-09 1.78518259e-29] [ 3.36292446e-30 -2.94756195e-09 -8.92591293e-30]] stress = [ 8.41551551e-10 1.16980831e-10 -2.12599089e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.33460000176488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0