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