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{
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{
"id": "mp-623590",
"created_at": "2022-09-04T14:44:05.127231Z",
"structure_string": "Rb4 V8 Se4 O28\n1.0\n5.539490 0.000000 0.000000\n0.000000 7.206560 0.000000\n0.000000 0.000000 18.862887\nRb V Se O\n4 8 4 28\ndirect\n0.250000 0.247107 0.533473 Rb\n0.750000 0.747107 0.966527 Rb\n0.250000 0.252893 0.033473 Rb\n0.750000 0.752893 0.466527 Rb\n0.250000 0.730263 0.622515 V\n0.250000 0.558363 0.312490 V\n0.750000 0.269737 0.377485 V\n0.750000 0.058363 0.187510 V\n0.250000 0.941637 0.812490 V\n0.250000 0.769737 0.122515 V\n0.750000 0.441637 0.687510 V\n0.750000 0.230263 0.877485 V\n0.750000 0.516541 0.152856 Se\n0.250000 0.016541 0.347144 Se\n0.750000 0.983459 0.652856 Se\n0.250000 0.483459 0.847144 Se\n0.250000 0.644882 0.540729 O\n0.988487 0.927303 0.598936 O\n0.503810 0.432229 0.333196 O\n0.496190 0.567771 0.666804 O\n0.011513 0.072697 0.401064 O\n0.750000 0.380127 0.773823 O\n0.488487 0.427303 0.901064 O\n0.250000 0.726036 0.867672 O\n0.003810 0.932229 0.166804 O\n0.750000 0.273964 0.132328 O\n0.003810 0.567771 0.666804 O\n0.996190 0.067771 0.833196 O\n0.488487 0.072697 0.401064 O\n0.496190 0.932229 0.166804 O\n0.503810 0.067771 0.833196 O\n0.750000 0.355118 0.459271 O\n0.250000 0.773964 0.367672 O\n0.750000 0.119873 0.273823 O\n0.750000 0.226036 0.632328 O\n0.250000 0.619873 0.226177 O\n0.250000 0.855118 0.040729 O\n0.511513 0.927303 0.598936 O\n0.750000 0.144882 0.959271 O\n0.988487 0.572697 0.098936 O\n0.011513 0.427303 0.901064 O\n0.511513 0.572697 0.098936 O\n0.996190 0.432229 0.333196 O\n0.250000 0.880127 0.726177 O\n",
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{
"id": "mp-1204422",
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"structure_string": "Mg4 P8 H40 N8 O32\n1.0\n10.578873 0.000000 0.000000\n0.000000 6.494162 0.000000\n0.000000 3.141248 12.520352\nMg P H N O\n4 8 40 8 32\ndirect\n0.698072 0.952114 0.653991 Mg\n0.198072 0.047886 0.846009 Mg\n0.301928 0.047886 0.346009 Mg\n0.801928 0.952114 0.153991 Mg\n0.968099 0.727137 0.606982 P\n0.468099 0.272863 0.893018 P\n0.031901 0.272863 0.393018 P\n0.531901 0.727137 0.106982 P\n0.688290 0.962423 0.918481 P\n0.188290 0.037577 0.581519 P\n0.311710 0.037577 0.081519 P\n0.811710 0.962423 0.418481 P\n0.543115 0.695370 0.931515 H\n0.043115 0.304630 0.568485 H\n0.456885 0.304630 0.068485 H\n0.956885 0.695370 0.431515 H\n0.186148 0.679000 0.610720 H\n0.686148 0.321000 0.889280 H\n0.813852 0.321000 0.389280 H\n0.313852 0.679000 0.110720 H\n0.945599 0.968761 0.898295 H\n0.445599 0.031239 0.601705 H\n0.054401 0.031239 0.101705 H\n0.554401 0.968761 0.398295 H\n0.966610 0.920217 0.784871 H\n0.466610 0.079783 0.715129 H\n0.033390 0.079783 0.215129 H\n0.533390 0.920217 0.284871 H\n0.828195 0.348949 0.634117 H\n0.328195 0.651051 0.865883 H\n0.171805 0.651051 0.365883 H\n0.671805 0.348949 0.134117 H\n0.719355 0.358454 0.547536 H\n0.219355 0.641546 0.952464 H\n0.280645 0.641546 0.452464 H\n0.780645 0.358454 0.047536 H\n0.563157 0.599806 0.740180 H\n0.063157 0.400194 0.759820 H\n0.436843 0.400194 0.259820 H\n0.936843 0.599806 0.240180 H\n0.657707 0.516576 0.663501 H\n0.157707 0.483424 0.836499 H\n0.342293 0.483424 0.336499 H\n0.842293 0.516576 0.163501 H\n0.914100 0.438736 0.888409 H\n0.414100 0.561264 0.611591 H\n0.085900 0.561264 0.111591 H\n0.585900 0.438736 0.388409 H\n0.811786 0.622619 0.867510 H\n0.311786 0.377381 0.632490 H\n0.188214 0.377381 0.132490 H\n0.688214 0.622619 0.367510 H\n0.582352 0.784059 0.979965 N\n0.082352 0.215941 0.520035 N\n0.417648 0.215941 0.020035 N\n0.917648 0.784059 0.479965 N\n0.119542 0.796806 0.608449 N\n0.619542 0.203194 0.891551 N\n0.880458 0.203194 0.391551 N\n0.380458 0.796806 0.108449 N\n0.889161 0.860551 0.664290 O\n0.389161 0.139449 0.835710 O\n0.110839 0.139449 0.335710 O\n0.610839 0.860551 0.164290 O\n0.967530 0.485819 0.648341 O\n0.467530 0.514181 0.851659 O\n0.032470 0.514181 0.351659 O\n0.532470 0.485819 0.148341 O\n0.801232 0.976471 0.989496 O\n0.301232 0.023529 0.510504 O\n0.198768 0.023529 0.010504 O\n0.698768 0.976471 0.489496 O\n0.719428 0.897386 0.816228 O\n0.219428 0.102614 0.683772 O\n0.280572 0.102614 0.183772 O\n0.780572 0.897386 0.316228 O\n0.011061 0.946166 0.847800 O\n0.511061 0.053834 0.652200 O\n0.988939 0.053834 0.152200 O\n0.488939 0.946166 0.347800 O\n0.742403 0.293574 0.623041 O\n0.242403 0.706426 0.876959 O\n0.257597 0.706426 0.376959 O\n0.757597 0.293574 0.123041 O\n0.611526 0.643666 0.672010 O\n0.111526 0.356334 0.827990 O\n0.388474 0.356334 0.327990 O\n0.888474 0.643666 0.172010 O\n0.828714 0.475449 0.907381 O\n0.328714 0.524551 0.592619 O\n0.171286 0.524551 0.092619 O\n0.671286 0.475449 0.407381 O\n",
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],
"chemical_system": "H-Mg-N-O-P",
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"density_atomic": 0.10695689012481086,
"volume": 860.1596390157075,
"volume_molar": 5.630437415460193,
"formula_full": "Mg4 P8 H40 N8 O32",
"formula_reduced": "MgP2H10(NO4)2",
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"energy": -555.86124534,
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"updated_at": "2021-11-28T01:36:35.456000Z",
"spacegroup": 14
},
{
"id": "mp-12364",
"created_at": "2022-09-04T14:44:05.500257Z",
"structure_string": "Ba2 Cu4 Sn2 Se8\n1.0\n3.420163 -5.710069 0.000000\n3.420163 5.710069 0.000000\n0.000000 0.000000 11.213632\nBa Cu Sn Se\n2 4 2 8\ndirect\n0.632347 0.632347 0.500000 Ba\n0.632347 0.632347 0.000000 Ba\n0.007958 0.449414 0.129650 Cu\n0.007958 0.449414 0.370350 Cu\n0.449414 0.007958 0.629650 Cu\n0.449414 0.007958 0.870350 Cu\n0.379088 0.081402 0.250000 Sn\n0.081402 0.379088 0.750000 Sn\n0.440657 0.316600 0.750000 Se\n0.968906 0.743519 0.250000 Se\n0.316600 0.440657 0.250000 Se\n0.743519 0.968906 0.750000 Se\n0.132513 0.642312 0.931493 Se\n0.642312 0.132513 0.068507 Se\n0.132513 0.642312 0.568507 Se\n0.642312 0.132513 0.431493 Se\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.299959512046295,
"density_atomic": 0.03653049244229552,
"volume": 437.9902632102209,
"volume_molar": 16.48524385350875,
"formula_full": "Ba2 Cu4 Sn2 Se8",
"formula_reduced": "BaCu2SnSe4",
"formula_anonymous": "ABC2D4",
"energy": -71.83097081999999,
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"spacegroup": 40
},
{
"id": "mp-1101127",
"created_at": "2022-09-04T14:44:05.031839Z",
"structure_string": "Ti4 Cd2 O12\n1.0\n5.728310 0.038933 0.261551\n0.025020 6.164068 -0.091186\n0.284733 0.354701 7.046784\nTi Cd O\n4 2 12\ndirect\n0.942999 0.907232 0.002180 Ti\n0.011063 0.056944 0.482914 Ti\n0.580582 0.535539 0.483694 Ti\n0.439301 0.573280 0.007523 Ti\n0.024576 0.527302 0.737887 Cd\n0.502457 0.040611 0.267652 Cd\n0.111181 0.637717 0.019087 O\n0.280070 0.172989 0.511561 O\n0.423687 0.511434 0.267792 O\n0.406862 0.569269 0.715108 O\n0.629211 0.810214 0.021305 O\n0.734042 0.787584 0.448276 O\n0.793019 0.306877 0.606611 O\n0.638705 0.325957 0.933439 O\n0.821454 0.303952 0.386096 O\n0.794265 0.214082 0.058536 O\n0.103872 0.991891 0.217224 O\n0.000655 0.919124 0.741116 O\n",
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"elements": [
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"density": 4.064036154912392,
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"formula_full": "Ti4 Cd2 O12",
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{
"id": "mp-27961",
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"structure_string": "Zr3 Cu4 Si6\n1.0\n-1.868924 1.868924 14.155866\n1.868924 -1.868924 14.155866\n1.868924 1.868924 -14.155866\nZr Cu Si\n3 4 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.674952 0.674952 0.000000 Zr\n0.325048 0.325048 0.000000 Zr\n0.909836 0.409836 0.500000 Cu\n0.409836 0.909836 0.500000 Cu\n0.090164 0.590164 0.500000 Cu\n0.590164 0.090164 0.500000 Cu\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.540659 0.540659 0.000000 Si\n0.459341 0.459341 0.000000 Si\n0.145821 0.145821 0.000000 Si\n0.854179 0.854179 0.000000 Si\n",
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"formula_full": "Zr3 Cu4 Si6",
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{
"id": "mp-1104533",
"created_at": "2022-09-04T14:44:05.071626Z",
"structure_string": "Na2 Pr2 Ti2 O8\n1.0\n3.777406 0.000000 0.000000\n0.000000 3.777406 0.000000\n0.000000 0.000000 13.106465\nNa Pr Ti O\n2 2 2 8\ndirect\n0.000000 0.500000 0.415132 Na\n0.500000 0.000000 0.584868 Na\n0.000000 0.500000 0.108780 Pr\n0.500000 0.000000 0.891220 Pr\n0.000000 0.500000 0.728486 Ti\n0.500000 0.000000 0.271514 Ti\n0.000000 0.000000 0.764759 O\n0.500000 0.500000 0.764759 O\n0.500000 0.500000 0.235241 O\n0.000000 0.000000 0.235241 O\n0.000000 0.500000 0.929393 O\n0.500000 0.000000 0.070607 O\n0.000000 0.500000 0.593763 O\n0.500000 0.000000 0.406237 O\n",
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{
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"structure_string": "Cs8 As8 Se16\n1.0\n6.893936 0.000000 0.000000\n0.000000 10.096220 0.000000\n0.000000 0.000000 17.162841\nCs As Se\n8 8 16\ndirect\n0.860333 0.198314 0.079288 Cs\n0.360333 0.301686 0.920712 Cs\n0.139667 0.698314 0.420712 Cs\n0.639667 0.801686 0.579288 Cs\n0.139667 0.801686 0.920712 Cs\n0.639667 0.698314 0.079288 Cs\n0.860333 0.301686 0.579288 Cs\n0.360333 0.198314 0.420712 Cs\n0.233048 0.970699 0.711492 As\n0.766952 0.029301 0.288508 As\n0.266952 0.470699 0.711492 As\n0.233048 0.529301 0.211492 As\n0.733048 0.970699 0.788508 As\n0.733048 0.529301 0.288508 As\n0.766952 0.470699 0.788508 As\n0.266952 0.029301 0.211492 As\n0.486769 0.874619 0.281957 Se\n0.986769 0.625381 0.718043 Se\n0.513231 0.374619 0.218043 Se\n0.986769 0.874619 0.218043 Se\n0.013231 0.125381 0.781957 Se\n0.513231 0.125381 0.718043 Se\n0.013231 0.374619 0.281957 Se\n0.486769 0.625381 0.781957 Se\n0.360989 0.023404 0.080085 Se\n0.860989 0.476596 0.919915 Se\n0.639011 0.523404 0.419915 Se\n0.139011 0.976596 0.580085 Se\n0.639011 0.976596 0.919915 Se\n0.139011 0.523404 0.080085 Se\n0.360989 0.476596 0.580085 Se\n0.860989 0.023404 0.419915 Se\n",
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{
"id": "mp-1225008",
"created_at": "2022-09-04T14:44:05.095473Z",
"structure_string": "Gd4 In2 Sb2 O14\n1.0\n-3.707414 3.799893 5.290615\n3.707414 -3.799893 5.290615\n3.707414 3.799893 -5.290615\nGd In Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.894613 0.144613 0.750000 O\n0.316480 0.566480 0.750000 O\n0.898604 0.574866 0.723639 O\n0.351227 0.174965 0.776361 O\n0.898604 0.174965 0.323738 O\n0.351227 0.574866 0.176262 O\n0.105387 0.855387 0.250000 O\n0.683520 0.433520 0.250000 O\n0.101396 0.425134 0.276361 O\n0.648773 0.825035 0.223639 O\n0.101396 0.825035 0.676262 O\n0.648773 0.425134 0.823738 O\n0.620479 0.870479 0.750000 O\n0.379521 0.129521 0.250000 O\n",
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{
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"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.662220 0.000000 0.000000\n-0.084793 8.665420 0.000000\n-4.238818 -4.296093 11.924955\nLi Mn P O\n6 12 12 48\ndirect\n0.120050 0.145534 0.131877 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.249011 0.250296 0.748978 Li\n0.750989 0.749704 0.251022 Li\n0.879950 0.854466 0.868123 Li\n0.005877 0.687975 0.071277 Mn\n0.562313 0.246138 0.182761 Mn\n0.112351 0.640476 0.376094 Mn\n0.396850 0.855583 0.125832 Mn\n0.505563 0.189693 0.570578 Mn\n0.939495 0.257755 0.324193 Mn\n0.060505 0.742245 0.675807 Mn\n0.494437 0.810307 0.429422 Mn\n0.887649 0.359524 0.623906 Mn\n0.603150 0.144417 0.874168 Mn\n0.437687 0.753862 0.817239 Mn\n0.994123 0.312025 0.928723 Mn\n0.314474 0.530435 0.185157 P\n0.664604 0.084004 0.375351 P\n0.834144 0.413987 0.125483 P\n0.184916 0.968730 0.313036 P\n0.218054 0.432719 0.564528 P\n0.719841 0.937602 0.062894 P\n0.280159 0.062398 0.937106 P\n0.781946 0.567281 0.435472 P\n0.815084 0.031270 0.686964 P\n0.165856 0.586013 0.874517 P\n0.335396 0.915996 0.624649 P\n0.685526 0.469565 0.814843 P\n0.378518 0.046545 0.052193 O\n0.138435 0.498744 0.094835 O\n0.123990 0.132636 0.300656 O\n0.363172 0.359604 0.186310 O\n0.535181 0.095717 0.267906 O\n0.849107 0.282238 0.019440 O\n0.360323 0.000261 0.404529 O\n0.752403 0.111463 0.155276 O\n0.651917 0.390786 0.118746 O\n0.433963 0.624330 0.153512 O\n0.121074 0.449336 0.449770 O\n0.201897 0.874834 0.197467 O\n0.298983 0.631164 0.299573 O\n0.066596 0.874527 0.344550 O\n0.120345 0.316639 0.596210 O\n0.628993 0.816482 0.094508 O\n0.359207 0.098948 0.632256 O\n0.847218 0.106102 0.382223 O\n0.856006 0.595872 0.132399 O\n0.751838 0.389249 0.345617 O\n0.967621 0.398237 0.230816 O\n0.653012 0.214393 0.482508 O\n0.384769 0.376491 0.562317 O\n0.887415 0.884725 0.051586 O\n0.112585 0.115275 0.948414 O\n0.615231 0.623509 0.437683 O\n0.032379 0.601763 0.769184 O\n0.346988 0.785607 0.517492 O\n0.248162 0.610751 0.654383 O\n0.143994 0.404128 0.867601 O\n0.152782 0.893898 0.617777 O\n0.640793 0.901052 0.367744 O\n0.371007 0.183518 0.905492 O\n0.933404 0.125473 0.655450 O\n0.879655 0.683361 0.403790 O\n0.701017 0.368836 0.700427 O\n0.798103 0.125166 0.802533 O\n0.878926 0.550664 0.550230 O\n0.566037 0.375670 0.846488 O\n0.348083 0.609214 0.881254 O\n0.247597 0.888537 0.844724 O\n0.639677 0.999739 0.595471 O\n0.150893 0.717762 0.980560 O\n0.464819 0.904283 0.732094 O\n0.636828 0.640396 0.813690 O\n0.876010 0.867364 0.699344 O\n0.861565 0.501256 0.905165 O\n0.621482 0.953455 0.947807 O\n",
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],
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"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
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"updated_at": "2021-11-28T01:36:36.039000Z",
"spacegroup": 2
},
{
"id": "mp-17516",
"created_at": "2022-09-04T14:44:05.366361Z",
"structure_string": "Ca10 P6 Se1 O24\n1.0\n4.802462 -8.318108 0.000000\n4.802462 8.318108 0.000000\n0.000000 0.000000 6.897188\nCa P Se O\n10 6 1 24\ndirect\n0.738096 0.749142 0.250080 Ca\n0.749142 0.011045 0.749920 Ca\n0.988955 0.738096 0.749920 Ca\n0.261904 0.250858 0.749920 Ca\n0.250858 0.988955 0.250080 Ca\n0.666667 0.333333 0.488812 Ca\n0.333333 0.666667 0.511188 Ca\n0.666667 0.333333 0.980177 Ca\n0.333333 0.666667 0.019823 Ca\n0.011045 0.261904 0.250080 Ca\n0.371042 0.971768 0.750934 P\n0.600726 0.628958 0.750934 P\n0.971768 0.600726 0.249066 P\n0.628958 0.028232 0.249066 P\n0.399274 0.371042 0.249066 P\n0.028232 0.399274 0.750934 P\n0.000000 0.000000 0.500000 Se\n0.326117 0.483378 0.254796 O\n0.516622 0.842739 0.254796 O\n0.157261 0.673883 0.254796 O\n0.673883 0.516622 0.745204 O\n0.483378 0.157261 0.745204 O\n0.842739 0.326117 0.745204 O\n0.582330 0.467180 0.197212 O\n0.532820 0.115150 0.197212 O\n0.884850 0.417670 0.197212 O\n0.417670 0.532820 0.802788 O\n0.467180 0.884850 0.802788 O\n0.115150 0.582330 0.802788 O\n0.305318 0.236054 0.097066 O\n0.763946 0.069265 0.097066 O\n0.930735 0.694682 0.097066 O\n0.694682 0.763946 0.902934 O\n0.236054 0.930735 0.902934 O\n0.069265 0.305318 0.902934 O\n0.389987 0.291565 0.447730 O\n0.708435 0.098422 0.447730 O\n0.901578 0.610013 0.447730 O\n0.610013 0.708435 0.552270 O\n0.291565 0.901578 0.552270 O\n0.098422 0.389987 0.552270 O\n",
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{
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"formula_full": "Dy3 Pd3 Pb3",
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{
"id": "mp-1028704",
"created_at": "2022-09-04T14:44:05.513109Z",
"structure_string": "Te2 W4 Se4 S2\n1.0\n1.671661 -2.895402 0.000000\n1.671661 2.895402 0.000000\n0.000000 0.000000 38.136459\nTe W Se S\n2 4 4 2\ndirect\n0.333333 0.666667 0.707598 Te\n0.333333 0.666667 0.607548 Te\n0.333333 0.666667 0.093905 W\n0.333333 0.666667 0.469631 W\n0.666667 0.333333 0.281805 W\n0.666667 0.333333 0.657593 W\n0.666667 0.333333 0.049967 Se\n0.666667 0.333333 0.425680 Se\n0.666667 0.333333 0.137856 Se\n0.666667 0.333333 0.513575 Se\n0.333333 0.666667 0.321716 S\n0.333333 0.666667 0.241873 S\n",
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]
}