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{
"count": 146323,
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"results": [
{
"id": "mp-766026",
"created_at": "2022-09-04T14:42:04.091214Z",
"structure_string": "Rb4 Cu4 Sb8 H8 Se16 O4\n1.0\n4.117042 0.000000 0.000000\n0.000000 11.366358 0.000000\n0.000000 0.000000 21.421831\nRb Cu Sb H Se O\n4 4 8 8 16 4\ndirect\n0.750000 0.153445 0.580807 Rb\n0.250000 0.346555 0.080807 Rb\n0.750000 0.653445 0.919193 Rb\n0.250000 0.846555 0.419193 Rb\n0.750000 0.093735 0.774200 Cu\n0.250000 0.406265 0.274200 Cu\n0.750000 0.593735 0.725800 Cu\n0.250000 0.906265 0.225800 Cu\n0.250000 0.034206 0.918380 Sb\n0.750000 0.137684 0.262099 Sb\n0.250000 0.362316 0.762099 Sb\n0.750000 0.465794 0.418380 Sb\n0.250000 0.534206 0.581620 Sb\n0.750000 0.637684 0.237901 Sb\n0.250000 0.862316 0.737901 Sb\n0.750000 0.965794 0.081620 Sb\n0.566592 0.096179 0.428160 H\n0.933408 0.096179 0.428160 H\n0.066592 0.403821 0.928160 H\n0.433408 0.403821 0.928160 H\n0.566592 0.596179 0.071840 H\n0.933408 0.596179 0.071840 H\n0.066592 0.903821 0.571840 H\n0.433408 0.903821 0.571840 H\n0.250000 0.086010 0.709238 Se\n0.250000 0.074961 0.152087 Se\n0.750000 0.139974 0.000899 Se\n0.250000 0.213939 0.338172 Se\n0.750000 0.286061 0.838172 Se\n0.250000 0.360026 0.500899 Se\n0.750000 0.425039 0.652087 Se\n0.750000 0.413990 0.209238 Se\n0.250000 0.586010 0.790762 Se\n0.250000 0.574961 0.347913 Se\n0.750000 0.639974 0.499101 Se\n0.250000 0.713939 0.161828 Se\n0.750000 0.786061 0.661828 Se\n0.250000 0.860026 0.999101 Se\n0.750000 0.925039 0.847913 Se\n0.750000 0.913990 0.290762 Se\n0.750000 0.059190 0.450107 O\n0.250000 0.440810 0.950107 O\n0.750000 0.559190 0.049893 O\n0.250000 0.940810 0.549893 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Rb",
"Cu",
"Sb",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Rb-Sb-Se",
"density": 4.8129924296844715,
"density_atomic": 0.04389241326181527,
"volume": 1002.451146569294,
"volume_molar": 13.720231612872,
"formula_full": "Rb4 Cu4 Sb8 H8 Se16 O4",
"formula_reduced": "RbCuSb2H2Se4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -192.72232046,
"energy_per_atom": -4.380052737727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -182.42232046,
"band_gap": 0.3872999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0060207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.499000Z",
"spacegroup": 62
},
{
"id": "mp-1204475",
"created_at": "2022-09-04T14:47:22.028350Z",
"structure_string": "Rb4 Cu8 H8 C12 N12 O4\n1.0\n-0.255687 0.000000 -7.805478\n0.000000 -8.356059 0.000000\n-12.143508 0.000000 0.867941\nRb Cu H C N O\n4 8 8 12 12 4\ndirect\n0.356293 0.059874 0.799372 Rb\n0.143707 0.559874 0.200628 Rb\n0.643707 0.940126 0.200628 Rb\n0.856293 0.440126 0.799372 Rb\n0.321586 0.216908 0.399004 Cu\n0.178414 0.716908 0.600996 Cu\n0.678414 0.783092 0.600996 Cu\n0.821586 0.283092 0.399004 Cu\n0.373114 0.607076 0.931704 Cu\n0.126886 0.107076 0.068296 Cu\n0.626886 0.392924 0.068296 Cu\n0.873114 0.892924 0.931704 Cu\n0.606411 0.220607 0.609832 H\n0.893589 0.720607 0.390168 H\n0.393589 0.779393 0.390168 H\n0.106411 0.279393 0.609832 H\n0.481203 0.357384 0.635978 H\n0.018797 0.857384 0.364022 H\n0.518797 0.642616 0.364022 H\n0.981203 0.142616 0.635978 H\n0.271244 0.022910 0.468326 C\n0.228756 0.522910 0.531674 C\n0.728756 0.977090 0.531674 C\n0.771244 0.477090 0.468326 C\n0.267662 0.413265 0.959933 C\n0.232338 0.913265 0.040067 C\n0.732338 0.586735 0.040067 C\n0.767662 0.086735 0.959933 C\n0.439269 0.274496 0.272511 C\n0.060731 0.774496 0.727489 C\n0.560731 0.725504 0.727489 C\n0.939269 0.225504 0.272511 C\n0.256914 0.403564 0.483959 N\n0.243086 0.903564 0.516041 N\n0.743086 0.596436 0.516041 N\n0.756914 0.096436 0.483959 N\n0.309882 0.796640 0.018399 N\n0.190118 0.296640 0.981601 N\n0.690118 0.203360 0.981601 N\n0.809882 0.703360 0.018399 N\n0.490856 0.682811 0.806422 N\n0.009144 0.182811 0.193578 N\n0.509144 0.317189 0.193578 N\n0.990856 0.817189 0.806422 N\n0.557608 0.278572 0.671517 O\n0.942392 0.778572 0.328483 O\n0.442392 0.721428 0.328483 O\n0.057608 0.221428 0.671517 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Rb",
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-Rb",
"density": 2.5821568195551396,
"density_atomic": 0.06046171357423268,
"volume": 793.890830452024,
"volume_molar": 9.960254852198714,
"formula_full": "Rb4 Cu8 H8 C12 N12 O4",
"formula_reduced": "RbCu2H2C3N3O",
"formula_anonymous": "ABC2D2E3F3",
"energy": -311.65929854,
"energy_per_atom": -6.4929020529166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.57929854,
"band_gap": 2.3302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.946000Z",
"spacegroup": 14
},
{
"id": "mp-729099",
"created_at": "2022-09-04T14:46:38.004129Z",
"structure_string": "Rb16 Cd8 C16 N8 Cl8 O64\n1.0\n11.043926 0.000000 0.000000\n0.000000 12.479256 0.000000\n0.000000 0.000000 15.933622\nRb Cd C N Cl O\n16 8 16 8 8 64\ndirect\n0.946184 0.359060 0.888383 Rb\n0.553816 0.859060 0.111617 Rb\n0.446184 0.640940 0.611617 Rb\n0.053816 0.140940 0.388383 Rb\n0.053816 0.640940 0.111617 Rb\n0.446184 0.140940 0.888383 Rb\n0.553816 0.359060 0.388383 Rb\n0.946184 0.859060 0.611617 Rb\n0.966736 0.834862 0.884584 Rb\n0.533264 0.334862 0.115416 Rb\n0.466736 0.165138 0.615416 Rb\n0.033264 0.665138 0.384584 Rb\n0.033264 0.165138 0.115416 Rb\n0.466736 0.665138 0.884584 Rb\n0.533264 0.834862 0.384584 Rb\n0.966736 0.334862 0.615416 Rb\n0.157360 0.569363 0.754341 Cd\n0.342640 0.069363 0.245659 Cd\n0.657360 0.430637 0.745659 Cd\n0.842640 0.930637 0.254341 Cd\n0.842640 0.430637 0.245659 Cd\n0.657360 0.930637 0.754341 Cd\n0.342640 0.569363 0.254341 Cd\n0.157360 0.069363 0.745659 Cd\n0.373334 0.399053 0.760280 C\n0.126666 0.899053 0.239720 C\n0.873334 0.600947 0.739720 C\n0.626666 0.100947 0.260280 C\n0.626666 0.600947 0.239720 C\n0.873334 0.100947 0.760280 C\n0.126666 0.399053 0.260280 C\n0.373334 0.899053 0.739720 C\n0.253760 0.828388 0.741240 C\n0.246240 0.328388 0.258760 C\n0.753760 0.171612 0.758760 C\n0.746240 0.671612 0.241240 C\n0.746240 0.171612 0.258760 C\n0.753760 0.671612 0.741240 C\n0.246240 0.828388 0.241240 C\n0.253760 0.328388 0.758760 C\n0.245118 0.321619 0.002105 N\n0.254882 0.821619 0.997895 N\n0.745118 0.678381 0.497895 N\n0.754882 0.178381 0.502105 N\n0.754882 0.678381 0.997895 N\n0.745118 0.178381 0.002105 N\n0.254882 0.321619 0.502105 N\n0.245118 0.821619 0.497895 N\n0.142990 0.582301 0.910275 Cl\n0.357010 0.082301 0.089725 Cl\n0.642990 0.417699 0.589725 Cl\n0.857010 0.917699 0.410275 Cl\n0.857010 0.417699 0.089725 Cl\n0.642990 0.917699 0.910275 Cl\n0.357010 0.582301 0.410275 Cl\n0.142990 0.082301 0.589725 Cl\n0.970823 0.654747 0.737206 O\n0.529177 0.154747 0.262794 O\n0.470823 0.345253 0.762794 O\n0.029177 0.845253 0.237206 O\n0.029177 0.345253 0.262794 O\n0.470823 0.845253 0.737206 O\n0.529177 0.654747 0.237206 O\n0.970823 0.154747 0.762794 O\n0.272509 0.728369 0.741098 O\n0.227491 0.228369 0.258902 O\n0.772509 0.271631 0.758902 O\n0.727491 0.771631 0.241098 O\n0.727491 0.271631 0.258902 O\n0.772509 0.771631 0.741098 O\n0.227491 0.728369 0.241098 O\n0.272509 0.228369 0.758902 O\n0.153277 0.375989 0.757078 O\n0.346723 0.875989 0.242922 O\n0.653277 0.624011 0.742922 O\n0.846723 0.124011 0.257078 O\n0.846723 0.624011 0.242922 O\n0.653277 0.124011 0.757078 O\n0.346723 0.375989 0.257078 O\n0.153277 0.875989 0.742922 O\n0.363770 0.499469 0.757878 O\n0.136230 0.999469 0.242122 O\n0.863770 0.500531 0.742122 O\n0.636230 0.000531 0.257878 O\n0.636230 0.500531 0.242122 O\n0.863770 0.000531 0.757878 O\n0.136230 0.499469 0.257878 O\n0.363770 0.999469 0.742122 O\n0.153513 0.544366 0.618175 O\n0.346487 0.044366 0.381825 O\n0.653513 0.455634 0.881825 O\n0.846487 0.955634 0.118175 O\n0.846487 0.455634 0.381825 O\n0.653513 0.955634 0.618175 O\n0.346487 0.544366 0.118175 O\n0.153513 0.044366 0.881825 O\n0.214120 0.363436 0.071013 O\n0.285880 0.863436 0.928987 O\n0.714120 0.636564 0.428987 O\n0.785880 0.136564 0.571013 O\n0.785880 0.636564 0.928987 O\n0.714120 0.136564 0.071013 O\n0.285880 0.363436 0.571013 O\n0.214120 0.863436 0.428987 O\n0.349061 0.337580 0.972112 O\n0.150939 0.837580 0.027888 O\n0.849061 0.662420 0.527888 O\n0.650939 0.162420 0.472112 O\n0.650939 0.662420 0.027888 O\n0.849061 0.162420 0.972112 O\n0.150939 0.337580 0.472112 O\n0.349061 0.837580 0.527888 O\n0.170336 0.261768 0.963589 O\n0.329664 0.761768 0.036411 O\n0.670336 0.738232 0.536411 O\n0.829664 0.238232 0.463589 O\n0.829664 0.738232 0.036411 O\n0.670336 0.238232 0.963589 O\n0.329664 0.261768 0.463589 O\n0.170336 0.761768 0.536411 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Rb",
"Cd",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-N-O-Rb",
"density": 2.932888262721961,
"density_atomic": 0.05464551888194807,
"volume": 2195.971462165794,
"volume_molar": 11.020374375087854,
"formula_full": "Rb16 Cd8 C16 N8 Cl8 O64",
"formula_reduced": "Rb2CdC2NClO8",
"formula_anonymous": "ABCD2E2F8",
"energy": -734.63332963,
"energy_per_atom": -6.121944413583334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -685.75332963,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.922000Z",
"spacegroup": 61
},
{
"id": "mp-1204843",
"created_at": "2022-09-04T14:46:04.316315Z",
"structure_string": "Rb4 C8 S8 N4 O20 F24\n1.0\n-8.359162 8.359162 3.877797\n8.359162 -8.359162 3.877797\n8.359162 8.359162 -3.877797\nRb C S N O F\n4 8 8 4 20 24\ndirect\n0.517626 0.916464 0.942630 Rb\n0.973833 0.574996 0.057370 Rb\n0.425004 0.482374 0.398837 Rb\n0.083536 0.026167 0.601163 Rb\n0.611278 0.960386 0.570049 C\n0.390338 0.041230 0.429951 C\n0.958770 0.388722 0.349108 C\n0.039614 0.609662 0.650892 C\n0.124337 0.290426 0.935745 C\n0.354681 0.188592 0.064255 C\n0.811408 0.875663 0.166089 C\n0.709574 0.645319 0.833911 C\n0.730353 0.958882 0.672759 S\n0.286122 0.057593 0.327241 S\n0.942407 0.269647 0.228529 S\n0.041118 0.713878 0.771471 S\n0.045215 0.328239 0.830209 S\n0.498030 0.215006 0.169791 S\n0.784994 0.954785 0.283024 S\n0.671761 0.501970 0.716976 S\n0.947719 0.175000 0.715263 N\n0.459737 0.232456 0.284737 N\n0.767544 0.052281 0.227281 N\n0.825000 0.540263 0.772719 N\n0.630416 0.885515 0.757143 O\n0.128372 0.873273 0.242857 O\n0.126727 0.369584 0.255099 O\n0.114485 0.871628 0.744902 O\n0.720207 0.849424 0.602179 O\n0.247245 0.118028 0.397821 O\n0.881972 0.279793 0.129217 O\n0.150576 0.752755 0.870783 O\n0.919792 0.297053 0.873906 O\n0.423147 0.045886 0.126094 O\n0.954114 0.080208 0.377261 O\n0.702947 0.576853 0.622739 O\n0.220916 0.514535 0.822493 O\n0.692041 0.398423 0.177507 O\n0.601577 0.779084 0.293619 O\n0.485465 0.307959 0.706381 O\n0.609890 0.210230 0.858102 O\n0.352129 0.751788 0.141898 O\n0.248212 0.390110 0.600340 O\n0.789770 0.647871 0.399660 O\n0.436617 0.778674 0.510057 F\n0.268618 0.926561 0.489943 F\n0.073439 0.563383 0.342057 F\n0.221326 0.731382 0.657943 F\n0.712362 0.056683 0.498256 F\n0.558427 0.214106 0.501744 F\n0.785894 0.287638 0.344321 F\n0.943317 0.441573 0.655679 F\n0.593083 0.041488 0.626261 F\n0.415228 0.966822 0.373739 F\n0.033178 0.406917 0.448406 F\n0.958512 0.584772 0.551594 F\n0.206618 0.272810 0.891958 F\n0.380852 0.314660 0.108042 F\n0.685340 0.793382 0.066192 F\n0.727190 0.619148 0.933808 F\n0.974297 0.131072 0.963420 F\n0.167653 0.010877 0.036580 F\n0.989123 0.025703 0.156776 F\n0.868928 0.832347 0.843224 F\n0.252064 0.440422 0.030202 F\n0.410220 0.221863 0.969798 F\n0.778137 0.747936 0.188358 F\n0.559578 0.589780 0.811642 F\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Rb",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-Rb-S",
"density": 2.3386329670487007,
"density_atomic": 0.06273911196676647,
"volume": 1083.8534028983431,
"volume_molar": 9.598702581557081,
"formula_full": "Rb4 C8 S8 N4 O20 F24",
"formula_reduced": "RbC2S2NO5F6",
"formula_anonymous": "ABC2D2E5F6",
"energy": -387.17704569,
"energy_per_atom": -5.6937800836764705,
"energy_above_hull": null,
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"energy_uncorrected": -360.90504569,
"band_gap": 0.5979000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0037186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.828000Z",
"spacegroup": 82
},
{
"id": "mp-559029",
"created_at": "2022-09-04T14:48:21.589291Z",
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{
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{
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{
"id": "mp-1325679",
"created_at": "2022-09-04T14:48:20.200951Z",
"structure_string": "Pu2 Co2 H48 C8 N12 O26\n1.0\n8.277773 0.000000 0.000000\n-2.548776 8.170085 0.000000\n-2.726613 -4.085199 13.758303\nPu Co H C N O\n2 2 48 8 12 26\ndirect\n0.004746 0.852290 0.635487 Pu\n0.995254 0.147710 0.364513 Pu\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.443119 0.063126 0.861900 H\n0.556881 0.936874 0.138100 H\n0.310975 0.976402 0.970744 H\n0.689025 0.023598 0.029256 H\n0.124617 0.735217 0.028287 H\n0.875383 0.264783 0.971713 H\n0.101553 0.821643 0.112327 H\n0.898447 0.178357 0.887673 H\n0.092784 0.094361 0.771121 H\n0.907216 0.905639 0.228879 H\n0.187794 0.116090 0.852554 H\n0.812206 0.883910 0.147446 H\n0.382534 0.181036 0.526605 H\n0.617466 0.818964 0.473395 H\n0.386947 0.277445 0.416309 H\n0.613053 0.722555 0.583691 H\n0.573631 0.266452 0.436621 H\n0.426369 0.733548 0.563379 H\n0.185610 0.434159 0.491201 H\n0.814390 0.565841 0.508799 H\n0.187250 0.314226 0.594374 H\n0.812750 0.685774 0.405626 H\n0.207711 0.519612 0.582206 H\n0.792290 0.480388 0.417794 H\n0.396798 0.541229 0.349889 H\n0.603202 0.458771 0.650111 H\n0.489551 0.730478 0.361136 H\n0.510449 0.269522 0.638864 H\n0.614421 0.627176 0.315295 H\n0.385579 0.372824 0.684705 H\n0.166765 0.338701 0.050396 H\n0.833235 0.661299 0.949604 H\n0.234978 0.452135 0.934190 H\n0.765022 0.547865 0.065810 H\n0.268991 0.269069 0.966603 H\n0.731009 0.730931 0.033397 H\n0.506958 0.801307 0.979467 H\n0.493042 0.198693 0.020533 H\n0.599250 0.788852 0.870824 H\n0.400750 0.211148 0.129176 H\n0.381056 0.711183 0.915823 H\n0.618944 0.288817 0.084177 H\n0.734096 0.564939 0.841065 H\n0.265904 0.435061 0.158935 H\n0.608764 0.361010 0.874070 H\n0.391236 0.638990 0.125930 H\n0.534609 0.509571 0.825022 H\n0.465391 0.490429 0.174978 H\n0.234543 0.655922 0.746167 C\n0.765457 0.344078 0.253833 C\n0.107894 0.682589 0.831171 C\n0.892106 0.317411 0.168829 C\n0.699976 0.021202 0.707001 C\n0.300024 0.978798 0.292999 C\n0.773365 0.107048 0.595117 C\n0.226635 0.892952 0.404883 C\n0.457302 0.281887 0.466220 N\n0.542698 0.718113 0.533780 N\n0.240787 0.435638 0.547754 N\n0.759213 0.564362 0.452246 N\n0.503302 0.613625 0.367140 N\n0.496698 0.386375 0.632860 N\n0.266625 0.376594 0.986604 N\n0.733375 0.623406 0.013396 N\n0.497223 0.724247 0.934163 N\n0.502777 0.275753 0.065837 N\n0.606328 0.480883 0.871127 N\n0.393672 0.519117 0.128873 N\n0.838157 0.657279 0.630711 O\n0.161843 0.342721 0.369289 O\n0.166546 0.049820 0.642102 O\n0.833454 0.950180 0.357898 O\n0.206897 0.699607 0.662801 O\n0.793103 0.300393 0.337199 O\n0.980476 0.725624 0.811072 O\n0.019524 0.274376 0.188928 O\n0.348250 0.595009 0.763049 O\n0.651750 0.404991 0.236951 O\n0.135711 0.658553 0.912940 O\n0.864289 0.341447 0.087060 O\n0.767764 0.913456 0.741504 O\n0.232236 0.086544 0.258496 O\n0.871873 0.038559 0.548597 O\n0.128127 0.961441 0.451403 O\n0.582255 0.062139 0.752955 O\n0.417745 0.937861 0.247045 O\n0.736514 0.229032 0.556148 O\n0.263486 0.770968 0.443852 O\n0.365127 0.084042 0.915589 O\n0.634873 0.915958 0.084411 O\n0.190244 0.797107 0.066671 O\n0.809756 0.202893 0.933329 O\n0.107599 0.155846 0.820195 O\n0.892401 0.844154 0.179805 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Pu",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pu",
"density": 2.3813843396684633,
"density_atomic": 0.10532249011134247,
"volume": 930.4755318298927,
"volume_molar": 5.717810843281097,
"formula_full": "Pu2 Co2 H48 C8 N12 O26",
"formula_reduced": "PuCoH24C4N6O13",
"formula_anonymous": "ABC4D6E13F24",
"energy": -529.12111143,
"energy_per_atom": -5.399195014591837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.65111143,
"band_gap": 0.0487999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9409821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.091000Z",
"spacegroup": 2
}
]
}