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{
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"results": [
{
"id": "mp-1106050",
"created_at": "2022-09-04T14:39:06.396995Z",
"structure_string": "Na2 Sr4 I2 O12\n1.0\n4.763825 0.000000 -3.377823\n0.000000 5.881450 0.000000\n4.767834 0.000000 6.734530\nNa Sr I O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.506928 0.037648 0.750476 Sr\n0.993072 0.537648 0.749524 Sr\n0.493072 0.962352 0.249524 Sr\n0.006928 0.462352 0.250476 Sr\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.681496 0.763750 0.541317 O\n0.818504 0.263750 0.958683 O\n0.318504 0.236250 0.458683 O\n0.181496 0.736250 0.041317 O\n0.427375 0.476621 0.724522 O\n0.072625 0.976621 0.775478 O\n0.572625 0.523379 0.275478 O\n0.927375 0.023379 0.224522 O\n0.762056 0.312703 0.534870 O\n0.737944 0.812703 0.965130 O\n0.237944 0.687297 0.465130 O\n0.262056 0.187297 0.034870 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Sr",
"I",
"O"
],
"chemical_system": "I-Na-O-Sr",
"density": 4.934935020221589,
"density_atomic": 0.07056924994654372,
"volume": 283.40955891057394,
"volume_molar": 8.533661282444942,
"formula_full": "Na2 Sr4 I2 O12",
"formula_reduced": "NaSr2IO6",
"formula_anonymous": "ABC2D6",
"energy": -116.24397301,
"energy_per_atom": -5.8121986505,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -107.99997301000002,
"band_gap": 2.5630000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.091000Z",
"spacegroup": 14
},
{
"id": "mp-640894",
"created_at": "2022-09-04T14:39:06.399783Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.245069 0.000000 0.000000\n0.000000 8.922834 0.000000\n0.000000 4.446932 14.836500\nV In Cu O\n8 8 8 40\ndirect\n0.152962 0.929991 0.147599 V\n0.652962 0.070009 0.352401 V\n0.847038 0.070009 0.852401 V\n0.347038 0.929991 0.647599 V\n0.872256 0.677122 0.645827 V\n0.627744 0.677122 0.145827 V\n0.127744 0.322878 0.354173 V\n0.372256 0.322878 0.854173 V\n0.121835 0.624064 0.045482 In\n0.110550 0.297055 0.651752 In\n0.889450 0.702945 0.348248 In\n0.389450 0.297055 0.151752 In\n0.610550 0.702945 0.848248 In\n0.621835 0.375936 0.454518 In\n0.378165 0.624064 0.545482 In\n0.878165 0.375936 0.954518 In\n0.357088 0.931338 0.935700 Cu\n0.142912 0.931338 0.435700 Cu\n0.857088 0.068662 0.564300 Cu\n0.111278 0.711060 0.836000 Cu\n0.642912 0.068662 0.064300 Cu\n0.611278 0.288940 0.664000 Cu\n0.388722 0.711060 0.336000 Cu\n0.888722 0.288940 0.164000 Cu\n0.376964 0.055805 0.143197 O\n0.882801 0.851278 0.561425 O\n0.623036 0.944195 0.856803 O\n0.123036 0.055805 0.643197 O\n0.127754 0.279588 0.248472 O\n0.830324 0.288077 0.570638 O\n0.617199 0.851278 0.061425 O\n0.075098 0.972050 0.849186 O\n0.105988 0.371019 0.066361 O\n0.894012 0.628981 0.933639 O\n0.863725 0.580257 0.141091 O\n0.575098 0.027950 0.650814 O\n0.844120 0.138397 0.949936 O\n0.669676 0.288077 0.070638 O\n0.909173 0.447568 0.365951 O\n0.363725 0.419743 0.358909 O\n0.153164 0.764144 0.247596 O\n0.155880 0.861603 0.050064 O\n0.872246 0.720412 0.751528 O\n0.590827 0.447568 0.865951 O\n0.117199 0.148722 0.438575 O\n0.372246 0.279588 0.748472 O\n0.846836 0.235856 0.752404 O\n0.627754 0.720412 0.251528 O\n0.605988 0.628981 0.433639 O\n0.424902 0.972050 0.349186 O\n0.090827 0.552432 0.634049 O\n0.394012 0.371019 0.566361 O\n0.636275 0.580257 0.641091 O\n0.169676 0.711923 0.429362 O\n0.136275 0.419743 0.858909 O\n0.346836 0.764144 0.747596 O\n0.330324 0.711923 0.929362 O\n0.344120 0.861603 0.550064 O\n0.653164 0.235856 0.252404 O\n0.409173 0.552432 0.134049 O\n0.876964 0.944195 0.356803 O\n0.924902 0.027950 0.150814 O\n0.655880 0.138397 0.449936 O\n0.382801 0.148722 0.938575 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-In-O-V",
"density": 4.969938323712909,
"density_atomic": 0.07741203039551411,
"volume": 826.7448828432832,
"volume_molar": 7.779334464206188,
"formula_full": "V8 In8 Cu8 O40",
"formula_reduced": "VInCuO5",
"formula_anonymous": "ABCD5",
"energy": -445.15078223,
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"band_gap": 0.3209999999999997,
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"is_magnetic": true,
"total_magnetization": 7.9997738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 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0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 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H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 H\n0.662333 0.736198 0.037952 H\n0.337667 0.236198 0.462048 H\n0.337667 0.263802 0.962048 H\n0.662333 0.763802 0.537952 H\n0.837715 0.945489 0.043749 H\n0.162285 0.445489 0.456251 H\n0.162285 0.054511 0.956251 H\n0.837715 0.554511 0.543749 H\n0.694726 0.889598 0.024808 H\n0.305274 0.389598 0.475192 H\n0.305274 0.110402 0.975192 H\n0.694726 0.610402 0.524808 H\n0.736402 0.902384 0.092531 H\n0.263598 0.402384 0.407469 H\n0.263598 0.097616 0.907469 H\n0.736402 0.597616 0.592531 H\n0.949996 0.736543 0.971973 H\n0.050004 0.236543 0.528027 H\n0.050004 0.263457 0.028027 H\n0.949996 0.763457 0.471973 H\n0.797030 0.786026 0.959281 H\n0.202970 0.286026 0.540719 H\n0.202970 0.213974 0.040719 H\n0.797030 0.713974 0.459281 H\n0.948576 0.840814 0.964942 H\n0.051424 0.340814 0.535058 H\n0.051424 0.159186 0.035058 H\n0.948576 0.659186 0.464942 H\n0.289530 0.654265 0.152426 H\n0.710470 0.154265 0.347574 H\n0.710470 0.345735 0.847574 H\n0.289530 0.845735 0.652426 H\n0.249223 0.564607 0.117983 H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
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"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
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"total_magnetization": 15.9809745,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
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},
{
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"structure_string": "Na4 Pt8 Se12\n1.0\n3.762507 -6.516853 0.000000\n3.762507 6.516853 0.000000\n0.000000 0.000000 11.640483\nNa Pt Se\n4 8 12\ndirect\n0.333333 0.666667 0.313756 Na\n0.666667 0.333333 0.813756 Na\n0.000000 0.000000 0.690901 Na\n0.000000 0.000000 0.190901 Na\n0.833872 0.166128 0.006410 Pt\n0.667743 0.833872 0.506410 Pt\n0.166128 0.332257 0.506410 Pt\n0.833872 0.667743 0.006410 Pt\n0.332257 0.166128 0.006410 Pt\n0.166128 0.833872 0.506410 Pt\n0.666667 0.333333 0.499163 Pt\n0.333333 0.666667 0.999163 Pt\n0.498394 0.501606 0.609950 Se\n0.996789 0.498394 0.109950 Se\n0.501606 0.003211 0.109950 Se\n0.498394 0.996789 0.609950 Se\n0.159810 0.840190 0.897633 Se\n0.319621 0.159810 0.397633 Se\n0.840190 0.680379 0.397633 Se\n0.159810 0.319621 0.897633 Se\n0.680379 0.840190 0.897633 Se\n0.840190 0.159810 0.397633 Se\n0.501606 0.498394 0.109950 Se\n0.003211 0.501606 0.609950 Se\n",
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"formula_full": "Na4 Pt8 Se12",
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{
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"structure_string": "Ca24 Al16 N32\n1.0\n5.856336 0.000000 0.000000\n0.000000 10.751856 0.000000\n0.000000 0.000000 15.916668\nCa Al N\n24 16 32\ndirect\n0.722547 0.766779 0.558861 Ca\n0.222547 0.733221 0.441139 Ca\n0.277453 0.266779 0.941139 Ca\n0.777453 0.233221 0.058861 Ca\n0.998465 0.509810 0.573255 Ca\n0.498465 0.990190 0.426745 Ca\n0.001535 0.009810 0.926745 Ca\n0.501535 0.490190 0.073255 Ca\n0.036064 0.972176 0.703779 Ca\n0.536064 0.527824 0.296221 Ca\n0.963936 0.472176 0.796221 Ca\n0.463936 0.027824 0.203779 Ca\n0.206714 0.758622 0.061812 Ca\n0.706714 0.741378 0.938188 Ca\n0.793286 0.258622 0.438188 Ca\n0.293286 0.241378 0.561812 Ca\n0.238930 0.736292 0.833436 Ca\n0.738930 0.763708 0.166564 Ca\n0.761070 0.236292 0.666564 Ca\n0.261070 0.263708 0.333436 Ca\n0.467404 0.490507 0.679694 Ca\n0.967404 0.009493 0.320306 Ca\n0.532596 0.990507 0.820306 Ca\n0.032596 0.509493 0.179694 Ca\n0.013532 0.991163 0.507041 Al\n0.513532 0.508837 0.492959 Al\n0.986468 0.491163 0.992959 Al\n0.486468 0.008837 0.007041 Al\n0.255411 0.249535 0.748588 Al\n0.755411 0.250465 0.251412 Al\n0.744589 0.749535 0.751412 Al\n0.244589 0.750465 0.248588 Al\n0.262752 0.756161 0.628495 Al\n0.762752 0.743839 0.371505 Al\n0.737248 0.256161 0.871505 Al\n0.237248 0.243839 0.128495 Al\n0.492584 0.981588 0.631016 Al\n0.992584 0.518412 0.368984 Al\n0.507416 0.481588 0.868984 Al\n0.007416 0.018412 0.131016 Al\n0.881245 0.864872 0.827872 N\n0.381245 0.635128 0.172128 N\n0.118755 0.364872 0.672128 N\n0.618755 0.135128 0.327872 N\n0.976942 0.707553 0.671889 N\n0.476942 0.792447 0.328111 N\n0.023058 0.207553 0.828111 N\n0.523058 0.292447 0.171889 N\n0.128936 0.887453 0.190915 N\n0.628936 0.612547 0.809085 N\n0.871064 0.387453 0.309085 N\n0.371064 0.112547 0.690915 N\n0.218461 0.526402 0.911143 N\n0.718461 0.973598 0.088857 N\n0.781539 0.026402 0.588857 N\n0.281539 0.473598 0.411143 N\n0.274088 0.904411 0.555389 N\n0.774088 0.595589 0.444611 N\n0.725912 0.404411 0.944611 N\n0.225912 0.095589 0.055389 N\n0.370402 0.873299 0.942251 N\n0.870402 0.626701 0.057749 N\n0.629598 0.373299 0.557749 N\n0.129598 0.126701 0.442251 N\n0.380060 0.627067 0.565663 N\n0.880060 0.872933 0.434337 N\n0.619940 0.127067 0.934337 N\n0.119940 0.372933 0.065663 N\n0.480321 0.833410 0.703683 N\n0.980321 0.666590 0.296317 N\n0.519679 0.333410 0.796317 N\n0.019679 0.166590 0.203683 N\n",
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],
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"formula_full": "Ca24 Al16 N32",
"formula_reduced": "Ca3(AlN2)2",
"formula_anonymous": "A2B3C4",
"energy": -467.86625337,
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"updated_at": "2021-11-28T01:34:31.641000Z",
"spacegroup": 19
}
]
}