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{
"id": "mp-1213868",
"created_at": "2022-09-04T14:46:11.135277Z",
"structure_string": "Co4 N2 O12\n1.0\n5.807453 0.000000 0.000000\n0.000000 5.386929 0.000000\n0.000000 0.970512 7.033987\nCo N O\n4 2 12\ndirect\n0.738663 0.998845 0.002697 Co\n0.238663 0.001155 0.997303 Co\n0.990372 0.500382 0.996215 Co\n0.490372 0.499618 0.003785 Co\n0.503134 0.774991 0.395303 N\n0.003134 0.225009 0.604697 N\n0.892287 0.400880 0.528558 O\n0.392287 0.599120 0.471442 O\n0.990922 0.868761 0.129931 O\n0.490922 0.131239 0.870069 O\n0.617947 0.929656 0.460927 O\n0.117947 0.070344 0.539073 O\n0.736947 0.698556 0.892223 O\n0.236947 0.301444 0.107777 O\n0.744022 0.303580 0.106838 O\n0.244022 0.696420 0.893162 O\n0.496706 0.801461 0.187591 O\n0.996706 0.198539 0.812409 O\n",
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{
"id": "mp-1226074",
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"structure_string": "Co2 Ni2 Sb4 S4\n1.0\n5.884710 0.000000 0.000000\n0.000000 5.875927 0.000000\n0.000000 0.015813 5.882297\nCo Ni Sb S\n2 2 4 4\ndirect\n0.520462 0.480627 0.770267 Co\n0.020462 0.519373 0.229733 Co\n0.478926 0.021831 0.271368 Ni\n0.978926 0.978169 0.728632 Ni\n0.870275 0.136403 0.119662 Sb\n0.370275 0.863597 0.880338 Sb\n0.134098 0.373228 0.616781 Sb\n0.634098 0.626772 0.383219 Sb\n0.118458 0.875027 0.366846 S\n0.618458 0.124973 0.633154 S\n0.877781 0.615767 0.873682 S\n0.377781 0.384233 0.126318 S\n",
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"formula_full": "Co2 Ni2 Sb4 S4",
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"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:37:22.335000Z",
"spacegroup": 4
},
{
"id": "mp-768122",
"created_at": "2022-09-04T14:46:11.162273Z",
"structure_string": "Na2 Bi2 P2 C2 O14\n1.0\n6.975319 0.000000 0.000000\n0.000000 5.452062 0.000000\n0.000000 0.164855 9.492804\nNa Bi P C O\n2 2 2 2 14\ndirect\n0.482691 0.230899 0.781881 Na\n0.982691 0.769101 0.218119 Na\n0.767602 0.783779 0.634347 Bi\n0.267602 0.216221 0.365653 Bi\n0.261970 0.722939 0.582616 P\n0.761970 0.277061 0.417384 P\n0.732837 0.726278 0.926095 C\n0.232837 0.273722 0.073905 C\n0.249996 0.310717 0.943387 O\n0.733641 0.942176 0.866041 O\n0.717344 0.535820 0.843646 O\n0.086816 0.806651 0.670697 O\n0.435930 0.851375 0.651634 O\n0.740760 0.189626 0.575862 O\n0.288263 0.441472 0.582077 O\n0.788263 0.558528 0.417923 O\n0.240760 0.810374 0.424138 O\n0.935930 0.148625 0.348366 O\n0.586816 0.193349 0.329303 O\n0.217344 0.464180 0.156354 O\n0.233641 0.057824 0.133959 O\n0.749996 0.689283 0.056613 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.060940120278425644,
"volume": 361.0101177924416,
"volume_molar": 9.882062477864833,
"formula_full": "Na2 Bi2 P2 C2 O14",
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"formula_anonymous": "ABCDE7",
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"updated_at": "2021-11-28T01:37:20.929000Z",
"spacegroup": 4
},
{
"id": "mp-1228681",
"created_at": "2022-09-04T14:46:11.246406Z",
"structure_string": "Ba14 Sr10 Mo8 N32\n1.0\n10.715496 0.000000 0.000000\n0.000000 10.087397 0.000000\n0.000000 0.026900 12.110822\nBa Sr Mo N\n14 10 8 32\ndirect\n0.774088 0.558443 0.382849 Ba\n0.274088 0.441557 0.617151 Ba\n0.225508 0.054533 0.119002 Ba\n0.725508 0.945467 0.880998 Ba\n0.227429 0.944533 0.617038 Ba\n0.727429 0.055467 0.382962 Ba\n0.774183 0.443132 0.883172 Ba\n0.274183 0.556868 0.116828 Ba\n0.971604 0.376139 0.146737 Ba\n0.471604 0.623861 0.853263 Ba\n0.971377 0.623104 0.646026 Ba\n0.471377 0.376896 0.353974 Ba\n0.028484 0.122398 0.854514 Ba\n0.528484 0.877602 0.145486 Ba\n0.123971 0.217193 0.396075 Sr\n0.623971 0.782807 0.603925 Sr\n0.876840 0.718990 0.104564 Sr\n0.376840 0.281010 0.895436 Sr\n0.876062 0.281923 0.603242 Sr\n0.376062 0.718077 0.396758 Sr\n0.123753 0.782415 0.895914 Sr\n0.623753 0.217585 0.104086 Sr\n0.034652 0.871505 0.362406 Sr\n0.534652 0.128495 0.637594 Sr\n0.096233 0.551195 0.384505 Mo\n0.596233 0.448805 0.615495 Mo\n0.903584 0.045571 0.116982 Mo\n0.403584 0.954429 0.883018 Mo\n0.902182 0.952709 0.612322 Mo\n0.402182 0.047291 0.387678 Mo\n0.096830 0.452662 0.884675 Mo\n0.596830 0.547338 0.115325 Mo\n0.224319 0.450976 0.318735 N\n0.724319 0.549024 0.681265 N\n0.773661 0.947291 0.181253 N\n0.273661 0.052709 0.818747 N\n0.769610 0.050676 0.675532 N\n0.269610 0.949324 0.324468 N\n0.225542 0.551879 0.818469 N\n0.725542 0.448121 0.181531 N\n0.159378 0.680852 0.482064 N\n0.659378 0.319148 0.517936 N\n0.840865 0.177079 0.019784 N\n0.340865 0.822921 0.980216 N\n0.842208 0.822108 0.514181 N\n0.342208 0.177892 0.485819 N\n0.159791 0.322641 0.982315 N\n0.659791 0.677359 0.017685 N\n0.993492 0.432194 0.464622 N\n0.493492 0.567806 0.535378 N\n0.005735 0.929605 0.034128 N\n0.505735 0.070395 0.965872 N\n0.006188 0.068459 0.530751 N\n0.506188 0.931541 0.469249 N\n0.994304 0.569949 0.965863 N\n0.494304 0.430051 0.034137 N\n0.995685 0.636962 0.278659 N\n0.495685 0.363038 0.721341 N\n0.005025 0.123345 0.226220 N\n0.505025 0.876655 0.773780 N\n0.002407 0.873694 0.721975 N\n0.502407 0.126306 0.278025 N\n0.995010 0.372447 0.776844 N\n0.495010 0.627553 0.223156 N\n",
"nsites": 64,
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"elements": [
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],
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"density": 5.092334088212652,
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"volume": 1309.0764584713058,
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"formula_full": "Ba14 Sr10 Mo8 N32",
"formula_reduced": "Ba7Sr5(MoN4)4",
"formula_anonymous": "A4B5C7D16",
"energy": -466.14382104,
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"total_magnetization": 6.8e-06,
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"updated_at": "2021-11-28T01:37:25.615000Z",
"spacegroup": 4
},
{
"id": "mp-26995",
"created_at": "2022-09-04T14:46:12.732412Z",
"structure_string": "Li2 Co2 P4 O14\n1.0\n8.123492 0.000000 0.000000\n0.000000 4.868697 0.000000\n0.000000 2.220864 6.634830\nLi Co P O\n2 2 4 14\ndirect\n0.362187 0.177592 0.330824 Li\n0.862187 0.822408 0.669176 Li\n0.999225 0.216743 0.267865 Co\n0.499225 0.783257 0.732135 Co\n0.787524 0.786159 0.085085 P\n0.681425 0.399330 0.479725 P\n0.287524 0.213841 0.914915 P\n0.181425 0.600670 0.520275 P\n0.154054 0.399605 0.752213 O\n0.848826 0.248887 0.492309 O\n0.178985 0.400597 0.389624 O\n0.198042 0.130284 0.116632 O\n0.038530 0.814964 0.481647 O\n0.330986 0.943999 0.856649 O\n0.538530 0.185036 0.518353 O\n0.830986 0.056001 0.143351 O\n0.654054 0.600395 0.247787 O\n0.678985 0.599403 0.610376 O\n0.698042 0.869716 0.883368 O\n0.440376 0.396574 0.917731 O\n0.348826 0.751113 0.507691 O\n0.940376 0.603426 0.082269 O\n",
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"formula_full": "Li2 Co2 P4 O14",
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},
{
"id": "mp-1193297",
"created_at": "2022-09-04T14:46:13.368053Z",
"structure_string": "Li2 S4 N6 O16\n1.0\n8.350813 0.000000 0.000000\n0.000000 6.048047 0.000000\n-1.122004 0.000000 9.957200\nLi S N O\n2 4 6 16\ndirect\n0.943419 0.102419 0.171130 Li\n0.056581 0.602419 0.828870 Li\n0.576372 0.088047 0.305856 S\n0.423628 0.588047 0.694144 S\n0.076972 0.610084 0.168125 S\n0.923028 0.110084 0.831875 S\n0.604849 0.111865 0.785636 N\n0.395151 0.611865 0.214364 N\n0.199902 0.066875 0.508153 N\n0.800098 0.566875 0.491847 N\n0.709566 0.553052 0.033476 N\n0.290434 0.053052 0.966524 N\n0.606944 0.074478 0.449196 O\n0.393056 0.574478 0.550804 O\n0.519422 0.702570 0.259367 O\n0.480578 0.202570 0.740633 O\n0.423260 0.157916 0.241331 O\n0.576740 0.657916 0.758669 O\n0.710205 0.076355 0.227005 O\n0.289795 0.576355 0.772995 O\n0.975753 0.782582 0.213143 O\n0.024247 0.282582 0.786857 O\n0.261112 0.724725 0.244767 O\n0.738888 0.224725 0.755233 O\n0.097823 0.608196 0.026623 O\n0.902177 0.108196 0.973377 O\n0.061848 0.394437 0.228741 O\n0.938152 0.894437 0.771259 O\n",
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"elements": [
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"volume": 502.8994336349874,
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"formula_full": "Li2 S4 N6 O16",
"formula_reduced": "LiS2N3O8",
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"spacegroup": 4
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{
"id": "mp-1378586",
"created_at": "2022-09-04T14:46:13.817558Z",
"structure_string": "Mn8 Zn4 O16\n1.0\n6.122938 0.000000 0.000000\n0.000000 5.172933 0.000000\n0.000000 0.247245 10.357938\nMn Zn O\n8 4 16\ndirect\n0.752882 0.505691 0.980142 Mn\n0.747145 0.506880 0.514675 Mn\n0.252882 0.494309 0.019858 Mn\n0.247145 0.493120 0.485325 Mn\n0.496578 0.003577 0.011246 Mn\n0.002602 0.003677 0.487463 Mn\n0.996578 0.996423 0.988754 Mn\n0.502602 0.996323 0.512537 Mn\n0.255431 0.868497 0.252966 Zn\n0.755431 0.131503 0.747034 Zn\n0.248807 0.506377 0.753853 Zn\n0.748807 0.493623 0.246147 Zn\n0.734713 0.860617 0.901502 O\n0.766030 0.853611 0.596851 O\n0.234713 0.139383 0.098498 O\n0.266030 0.146389 0.403149 O\n0.755999 0.227938 0.101484 O\n0.743419 0.235868 0.394289 O\n0.255999 0.772062 0.898516 O\n0.243419 0.764132 0.605711 O\n0.489581 0.706038 0.135649 O\n0.013267 0.712441 0.366177 O\n0.989581 0.293962 0.864351 O\n0.513267 0.287559 0.633823 O\n0.487302 0.337274 0.909016 O\n0.005600 0.328036 0.590410 O\n0.987302 0.662726 0.090984 O\n0.505600 0.671964 0.409590 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.8445154885177475,
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"formula_full": "Mn8 Zn4 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-32017",
"created_at": "2022-09-04T14:46:13.857705Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n11.701862 0.000000 0.000000\n0.000000 6.151300 0.000000\n0.000000 1.453921 8.294395\nLi Mn P O\n6 6 8 32\ndirect\n0.622940 0.628712 0.069868 Li\n0.917945 0.149136 0.043333 Li\n0.150701 0.202717 0.306380 Li\n0.650701 0.797283 0.693620 Li\n0.122940 0.371288 0.930132 Li\n0.417945 0.850864 0.956667 Li\n0.908637 0.598366 0.281461 Mn\n0.578351 0.061493 0.288987 Mn\n0.307604 0.621947 0.336858 Mn\n0.807604 0.378053 0.663142 Mn\n0.408637 0.401634 0.718539 Mn\n0.078351 0.938507 0.711013 Mn\n0.638206 0.128030 0.917424 P\n0.880286 0.644915 0.917026 P\n0.402691 0.921050 0.588874 P\n0.081792 0.462056 0.588996 P\n0.902691 0.078950 0.411126 P\n0.581792 0.537944 0.411004 P\n0.380286 0.355085 0.082974 P\n0.138206 0.871970 0.082576 P\n0.438463 0.130617 0.135576 O\n0.168723 0.863918 0.902879 O\n0.956412 0.442847 0.927460 O\n0.315312 0.352514 0.918185 O\n0.938463 0.869383 0.864424 O\n0.760071 0.162245 0.838827 O\n0.456412 0.557153 0.072540 O\n0.815312 0.647486 0.081815 O\n0.092876 0.100388 0.102217 O\n0.059934 0.684754 0.162732 O\n0.668723 0.136082 0.097121 O\n0.286800 0.380100 0.214774 O\n0.592876 0.899612 0.897783 O\n0.914906 0.282012 0.271259 O\n0.260071 0.837755 0.161173 O\n0.619124 0.353959 0.321308 O\n0.581477 0.749109 0.279615 O\n0.858638 0.887626 0.329686 O\n0.164889 0.440612 0.453000 O\n0.454261 0.493426 0.479327 O\n0.559934 0.315246 0.837268 O\n0.954261 0.506574 0.520673 O\n0.664889 0.559388 0.547000 O\n0.023735 0.021997 0.485766 O\n0.523735 0.978003 0.514234 O\n0.815229 0.130368 0.537592 O\n0.119124 0.646041 0.678692 O\n0.414906 0.717988 0.728741 O\n0.358638 0.112374 0.670314 O\n0.786800 0.619900 0.785226 O\n0.081477 0.250891 0.720385 O\n0.315229 0.869632 0.462408 O\n",
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"elements": [
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],
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"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
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{
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{
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"structure_string": "K2 Li2 Si4 O10\n1.0\n4.874509 0.000000 0.000000\n0.000000 6.084700 0.000000\n0.000000 0.497969 8.288748\nK Li Si O\n2 2 4 10\ndirect\n0.313460 0.029424 0.313780 K\n0.813460 0.970576 0.686220 K\n0.299228 0.129597 0.905617 Li\n0.799228 0.870403 0.094383 Li\n0.779816 0.369889 0.064220 Si\n0.864529 0.559149 0.393830 Si\n0.364529 0.440851 0.606170 Si\n0.279816 0.630111 0.935780 Si\n0.652595 0.146478 0.008286 O\n0.808533 0.807287 0.328642 O\n0.602161 0.593629 0.000997 O\n0.192957 0.518574 0.440311 O\n0.293419 0.629977 0.737126 O\n0.793419 0.370023 0.262874 O\n0.102161 0.406371 0.999003 O\n0.692957 0.481426 0.559689 O\n0.308533 0.192713 0.671358 O\n0.152595 0.853522 0.991714 O\n",
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"formula_full": "K2 Li2 Si4 O10",
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{
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"created_at": "2022-09-04T14:46:14.061787Z",
"structure_string": "Li4 Mg6 Ti12 O32\n1.0\n8.475387 0.000000 0.000000\n0.000000 8.470212 0.000000\n0.000000 0.054255 8.471932\nLi Mg Ti O\n4 6 12 32\ndirect\n0.504491 0.746841 0.997745 Li\n0.375623 0.625869 0.374342 Li\n0.875623 0.374131 0.625658 Li\n0.004491 0.253159 0.002255 Li\n0.498361 0.247045 0.504353 Mg\n0.244447 0.002428 0.252995 Mg\n0.744447 0.997572 0.747005 Mg\n0.998361 0.752955 0.495647 Mg\n0.751857 0.505417 0.246093 Mg\n0.251857 0.494583 0.753907 Mg\n0.866827 0.130898 0.366058 Ti\n0.115804 0.123442 0.640021 Ti\n0.373403 0.112465 0.887153 Ti\n0.873403 0.887535 0.112847 Ti\n0.615804 0.876558 0.359979 Ti\n0.366827 0.869102 0.633942 Ti\n0.136798 0.634561 0.117830 Ti\n0.880412 0.625439 0.871406 Ti\n0.624840 0.619356 0.623473 Ti\n0.124840 0.380644 0.376527 Ti\n0.380412 0.374561 0.128594 Ti\n0.636798 0.365439 0.882170 Ti\n0.606201 0.147287 0.858288 O\n0.110553 0.140480 0.387141 O\n0.361485 0.142009 0.106553 O\n0.145256 0.138323 0.853819 O\n0.894382 0.120254 0.611897 O\n0.646004 0.108478 0.389141 O\n0.361310 0.110680 0.636189 O\n0.888037 0.105170 0.142873 O\n0.388037 0.894830 0.857127 O\n0.861310 0.889320 0.363811 O\n0.146004 0.891522 0.610859 O\n0.394382 0.879746 0.388103 O\n0.645256 0.861677 0.146181 O\n0.861485 0.857991 0.893447 O\n0.610553 0.859520 0.612859 O\n0.106201 0.852713 0.141712 O\n0.387687 0.642201 0.627635 O\n0.888646 0.637154 0.109538 O\n0.629963 0.639680 0.395300 O\n0.862267 0.629516 0.643000 O\n0.104604 0.611534 0.890882 O\n0.355132 0.609429 0.122207 O\n0.639792 0.610174 0.857759 O\n0.120814 0.604929 0.362153 O\n0.620814 0.395071 0.637847 O\n0.139792 0.389826 0.142241 O\n0.855132 0.390571 0.877793 O\n0.604604 0.388466 0.109118 O\n0.362267 0.370484 0.357000 O\n0.129963 0.360320 0.604700 O\n0.388646 0.362846 0.890462 O\n0.887687 0.357799 0.372365 O\n",
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"formula_full": "Li4 Mg6 Ti12 O32",
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{
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"structure_string": "Ge2 Br4 F20\n1.0\n14.185896 0.000000 0.000000\n0.000000 5.132149 0.000000\n0.000000 2.249846 5.993839\nGe Br F\n2 4 20\ndirect\n0.002252 0.993585 0.998212 Ge\n0.502930 0.494835 0.503410 Ge\n0.366590 0.155636 0.173398 Br\n0.865512 0.347299 0.323151 Br\n0.132387 0.654992 0.667101 Br\n0.633811 0.844100 0.833828 Br\n0.672906 0.948148 0.059268 F\n0.176285 0.553345 0.438256 F\n0.322772 0.059436 0.945455 F\n0.823013 0.443520 0.560837 F\n0.715040 0.556992 0.898541 F\n0.216612 0.937529 0.601831 F\n0.964975 0.698881 0.267769 F\n0.460285 0.792542 0.240719 F\n0.036684 0.285340 0.745727 F\n0.535120 0.201120 0.769189 F\n0.902951 0.238989 0.048487 F\n0.407367 0.259807 0.451087 F\n0.097778 0.771398 0.950248 F\n0.598026 0.731545 0.548662 F\n0.918220 0.896225 0.837083 F\n0.421457 0.603663 0.664451 F\n0.082805 0.112994 0.164849 F\n0.581412 0.378906 0.338657 F\n0.787610 0.057115 0.406183 F\n0.284873 0.442855 0.101481 F\n",
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]
}