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{
"id": "mp-6732",
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"structure_string": "La4 Mg2 Ir2 O12\n1.0\n5.717538 0.000000 0.000000\n0.000000 5.598411 0.000000\n0.000000 5.588133 7.963727\nLa Mg Ir O\n4 2 2 12\ndirect\n0.548562 0.738263 0.750782 La\n0.048562 0.261737 0.749218 La\n0.951438 0.738263 0.250782 La\n0.451438 0.261737 0.249218 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.522922 0.839100 0.248104 O\n0.022922 0.160900 0.251896 O\n0.477078 0.160900 0.751896 O\n0.977078 0.839100 0.748104 O\n0.794263 0.661208 0.547019 O\n0.294263 0.338792 0.952981 O\n0.205737 0.338792 0.452981 O\n0.705737 0.661208 0.047019 O\n0.210995 0.750707 0.047182 O\n0.710995 0.249293 0.452818 O\n0.789005 0.249293 0.952818 O\n0.289005 0.750707 0.547182 O\n",
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{
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"structure_string": "Ce8 In24 Pt8\n1.0\n9.837628 0.000000 0.000000\n0.000000 9.837628 0.000000\n0.000000 0.000000 9.837628\nCe In Pt\n8 24 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.250000 0.000000 0.500000 Ce\n0.750000 0.000000 0.500000 Ce\n0.500000 0.250000 0.000000 Ce\n0.500000 0.750000 0.000000 Ce\n0.000000 0.500000 0.250000 Ce\n0.000000 0.500000 0.750000 Ce\n0.000000 0.152165 0.319268 In\n0.000000 0.847835 0.680732 In\n0.000000 0.847835 0.319268 In\n0.000000 0.152165 0.680732 In\n0.319268 0.000000 0.152165 In\n0.652165 0.500000 0.180732 In\n0.680732 0.000000 0.847835 In\n0.347835 0.500000 0.819268 In\n0.319268 0.000000 0.847835 In\n0.347835 0.500000 0.180732 In\n0.680732 0.000000 0.152165 In\n0.652165 0.500000 0.819268 In\n0.152165 0.319268 0.000000 In\n0.500000 0.819268 0.347835 In\n0.847835 0.680732 0.000000 In\n0.500000 0.180732 0.652165 In\n0.152165 0.680732 0.000000 In\n0.500000 0.180732 0.347835 In\n0.847835 0.319268 0.000000 In\n0.500000 0.819268 0.652165 In\n0.180732 0.652165 0.500000 In\n0.819268 0.347835 0.500000 In\n0.180732 0.347835 0.500000 In\n0.819268 0.652165 0.500000 In\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n0.750000 0.750000 0.250000 Pt\n0.750000 0.250000 0.750000 Pt\n0.250000 0.250000 0.750000 Pt\n0.250000 0.750000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.750000 0.250000 0.250000 Pt\n",
"nsites": 40,
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"elements": [
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"volume": 952.0750591079101,
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"formula_full": "Ce8 In24 Pt8",
"formula_reduced": "CeIn3Pt",
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"energy": -184.00768118,
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"updated_at": "2021-11-28T01:36:15.119000Z",
"spacegroup": 223
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{
"id": "mp-1208320",
"created_at": "2022-09-04T14:43:04.960885Z",
"structure_string": "Tb4 Ni4 P4\n1.0\n1.955121 -3.386369 0.000000\n1.955121 3.386369 0.000000\n0.000000 0.000000 15.540676\nTb Ni P\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Tb\n0.000000 0.000000 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333333 0.666667 0.127635 Ni\n0.666667 0.333333 0.872365 Ni\n0.666667 0.333333 0.627635 Ni\n0.333333 0.666667 0.372365 Ni\n0.333333 0.666667 0.622518 P\n0.666667 0.333333 0.377482 P\n0.666667 0.333333 0.122518 P\n0.333333 0.666667 0.877482 P\n",
"nsites": 12,
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"elements": [
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"Ni",
"P"
],
"chemical_system": "Ni-P-Tb",
"density": 8.02397024509509,
"density_atomic": 0.05831407941206998,
"volume": 205.78220767583983,
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"formula_full": "Tb4 Ni4 P4",
"formula_reduced": "TbNiP",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:55.964000Z",
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{
"id": "mp-1080098",
"created_at": "2022-09-04T14:43:04.965318Z",
"structure_string": "Nd6 Al2\n1.0\n3.545380 -6.140778 0.000000\n3.545380 6.140778 0.000000\n0.000000 0.000000 5.443784\nNd Al\n6 2\ndirect\n0.822072 0.177928 0.250000 Nd\n0.822072 0.644143 0.250000 Nd\n0.355857 0.177928 0.250000 Nd\n0.177928 0.822072 0.750000 Nd\n0.177928 0.355857 0.750000 Nd\n0.644143 0.822072 0.750000 Nd\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n",
"nsites": 8,
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"elements": [
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"density": 6.440856906040167,
"density_atomic": 0.03374993330300474,
"volume": 237.0375054722779,
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"formula_full": "Nd6 Al2",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:55.289000Z",
"spacegroup": 194
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{
"id": "mp-21301",
"created_at": "2022-09-04T14:43:04.966715Z",
"structure_string": "Sc1 In1 Ni2\n1.0\n0.000000 3.139489 3.139489\n3.139489 0.000000 3.139489\n3.139489 3.139489 0.000000\nSc In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"elements": [
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"In",
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"density": 7.436590593160582,
"density_atomic": 0.06463281901510108,
"volume": 61.888063385652785,
"volume_molar": 9.317465726805082,
"formula_full": "Sc1 In1 Ni2",
"formula_reduced": "ScInNi2",
"formula_anonymous": "ABC2",
"energy": -22.42271946,
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{
"id": "mp-865210",
"created_at": "2022-09-04T14:43:04.968887Z",
"structure_string": "Tm1 Lu1 Mg2\n1.0\n0.000000 3.743832 3.743832\n3.743832 0.000000 3.743832\n3.743832 3.743832 0.000000\nTm Lu Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Lu",
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],
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"density": 6.210436279906579,
"density_atomic": 0.03811368492791109,
"volume": 104.94918052572643,
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"formula_full": "Tm1 Lu1 Mg2",
"formula_reduced": "TmLuMg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-9527",
"created_at": "2022-09-04T14:43:05.007229Z",
"structure_string": "Nd2 Mn2 Si4\n1.0\n2.037179 -8.797792 0.000000\n2.037179 8.797792 0.000000\n0.000000 0.000000 3.986094\nNd Mn Si\n2 2 4\ndirect\n0.101271 0.898729 0.250000 Nd\n0.898729 0.101271 0.750000 Nd\n0.249770 0.750230 0.750000 Mn\n0.750230 0.249770 0.250000 Mn\n0.322172 0.677828 0.250000 Si\n0.677828 0.322172 0.750000 Si\n0.536535 0.463465 0.750000 Si\n0.463464 0.536535 0.250000 Si\n",
"nsites": 8,
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],
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"density": 5.935213149518136,
"density_atomic": 0.05598988488862937,
"volume": 142.88295137439493,
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"formula_full": "Nd2 Mn2 Si4",
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"formula_anonymous": "ABC2",
"energy": -54.20904817,
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"updated_at": "2021-11-28T01:36:00.021000Z",
"spacegroup": 63
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{
"id": "mp-767523",
"created_at": "2022-09-04T14:43:05.008241Z",
"structure_string": "Na4 Sm2 P2 C2 O14\n1.0\n7.111876 0.000000 0.000000\n0.000000 5.185777 0.000000\n0.000000 0.135155 9.412960\nNa Sm P C O\n4 2 2 2 14\ndirect\n0.494673 0.228592 0.794271 Na\n0.005327 0.228592 0.794271 Na\n0.505327 0.771408 0.205729 Na\n0.994673 0.771408 0.205729 Na\n0.750000 0.764062 0.622819 Sm\n0.250000 0.235938 0.377181 Sm\n0.250000 0.706760 0.587062 P\n0.750000 0.293240 0.412938 P\n0.750000 0.730952 0.923509 C\n0.250000 0.269048 0.076491 C\n0.250000 0.298885 0.942743 O\n0.750000 0.957159 0.859547 O\n0.750000 0.531518 0.836567 O\n0.071372 0.831855 0.649512 O\n0.428628 0.831855 0.649512 O\n0.750000 0.250660 0.579772 O\n0.250000 0.408823 0.610880 O\n0.750000 0.591177 0.389120 O\n0.250000 0.749340 0.420228 O\n0.571372 0.168145 0.350488 O\n0.928628 0.168145 0.350488 O\n0.250000 0.468482 0.163433 O\n0.250000 0.042841 0.140453 O\n0.750000 0.701115 0.057257 O\n",
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{
"id": "mp-1176433",
"created_at": "2022-09-04T14:43:05.025591Z",
"structure_string": "Mn4 F12\n1.0\n4.829043 0.000000 0.000000\n0.000000 4.810073 0.000000\n0.000000 4.241714 9.173495\nMn F\n4 12\ndirect\n0.496992 0.324780 0.172483 Mn\n0.996992 0.675220 0.327517 Mn\n0.003008 0.324780 0.672483 Mn\n0.503008 0.675220 0.827517 Mn\n0.679635 0.298126 0.015250 F\n0.224637 0.047081 0.173138 F\n0.789496 0.596353 0.184704 F\n0.289496 0.403647 0.315296 F\n0.724637 0.952919 0.326862 F\n0.179635 0.701874 0.484750 F\n0.820365 0.298126 0.515250 F\n0.275363 0.047081 0.673138 F\n0.710504 0.596353 0.684704 F\n0.210504 0.403647 0.815296 F\n0.775363 0.952919 0.826862 F\n0.320365 0.701874 0.984750 F\n",
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"formula_full": "Mn4 F12",
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{
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"created_at": "2022-09-04T14:43:05.039650Z",
"structure_string": "Sn34 O68\n1.0\n11.813092 -0.082161 0.021938\n-0.100530 10.301938 0.417840\n0.034677 0.402017 11.966077\nSn O\n34 68\ndirect\n0.529046 0.384232 0.835012 Sn\n0.267643 0.065702 0.283932 Sn\n0.401587 0.814463 0.111989 Sn\n0.050397 0.116489 0.486994 Sn\n0.111183 0.556373 0.001816 Sn\n0.759042 0.508759 0.946519 Sn\n0.917217 0.472634 0.261287 Sn\n0.175112 0.360758 0.260908 Sn\n0.695536 0.943669 0.627086 Sn\n0.882058 0.786472 0.402182 Sn\n0.907241 0.738721 0.031771 Sn\n0.343879 0.747265 0.551665 Sn\n0.518818 0.682356 0.764972 Sn\n0.902523 0.002431 0.811712 Sn\n0.680520 0.696972 0.212471 Sn\n0.592515 0.025034 0.879294 Sn\n0.809285 0.397931 0.566270 Sn\n0.079341 0.503440 0.503091 Sn\n0.554778 0.215048 0.586728 Sn\n0.167811 0.952137 0.020729 Sn\n0.908750 0.697815 0.679007 Sn\n0.342264 0.419848 0.490084 Sn\n0.618237 0.347323 0.335625 Sn\n0.174286 0.885825 0.798207 Sn\n0.973718 0.243454 0.038028 Sn\n0.597990 0.662263 0.475102 Sn\n0.176555 0.724443 0.302139 Sn\n0.699213 0.246911 0.120182 Sn\n0.561077 0.979678 0.352726 Sn\n0.408894 0.488180 0.149720 Sn\n0.342049 0.214116 0.003752 Sn\n0.048536 0.313363 0.769199 Sn\n0.282841 0.178384 0.739488 Sn\n0.932090 0.982474 0.202057 Sn\n0.134183 0.172313 0.326496 O\n0.448998 0.570564 0.534027 O\n0.298104 0.986519 0.715852 O\n0.218286 0.389406 0.737582 O\n0.975004 0.449905 0.655689 O\n0.989924 0.677307 0.512036 O\n0.511730 0.654940 0.128262 O\n0.193817 0.978958 0.435364 O\n0.489205 0.322538 0.447428 O\n0.648376 0.341410 0.952977 O\n0.688713 0.810237 0.365208 O\n0.837291 0.831523 0.158073 O\n0.633352 0.881311 0.135336 O\n0.642073 0.564495 0.829376 O\n0.951731 0.178406 0.871493 O\n0.932142 0.408828 0.437780 O\n0.544304 0.365708 0.182169 O\n0.416811 0.077558 0.348695 O\n0.304786 0.673422 0.196486 O\n0.381685 0.253560 0.613464 O\n0.475475 0.806633 0.425056 O\n0.414509 0.394593 0.995748 O\n0.935227 0.921715 0.962722 O\n0.572318 0.053376 0.706486 O\n0.642748 0.148033 0.277783 O\n0.837579 0.361260 0.032355 O\n0.236434 0.903390 0.199110 O\n0.845533 0.126223 0.115156 O\n0.611546 0.045755 0.502134 O\n0.526367 0.925447 0.183607 O\n0.700151 0.288188 0.485052 O\n0.819496 0.112218 0.681226 O\n0.740490 0.576568 0.555663 O\n0.884787 0.229591 0.643766 O\n0.604291 0.558364 0.333871 O\n0.828979 0.630692 0.309640 O\n0.388810 0.780406 0.940936 O\n0.347879 0.008419 0.032405 O\n0.597319 0.771307 0.627648 O\n0.498333 0.820456 0.882770 O\n0.015875 0.329918 0.190517 O\n0.767072 0.373363 0.242816 O\n0.969780 0.568752 0.107599 O\n0.435741 0.205204 0.850574 O\n0.892287 0.986935 0.363961 O\n0.065573 0.072699 0.106195 O\n0.127334 0.609658 0.829670 O\n0.013329 0.890791 0.728767 O\n0.208643 0.839860 0.446934 O\n0.827017 0.846032 0.562098 O\n0.224595 0.465772 0.104988 O\n0.743748 0.636209 0.066709 O\n0.177125 0.349428 0.455286 O\n0.889551 0.630587 0.893486 O\n0.424100 0.523528 0.772675 O\n0.209790 0.180978 0.901191 O\n0.056618 0.384055 0.932250 O\n0.115606 0.167580 0.682444 O\n0.278278 0.218338 0.162223 O\n0.621932 0.334478 0.697231 O\n0.333842 0.426132 0.303934 O\n0.216885 0.696097 0.787650 O\n0.745058 0.911687 0.794920 O\n0.086538 0.537838 0.310252 O\n0.236204 0.613386 0.454307 O\n0.225532 0.475105 0.633951 O\n0.024828 0.814017 0.283873 O\n0.101520 0.755942 0.034605 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Sn",
"density": 5.851362270213688,
"density_atomic": 0.07014400069768466,
"volume": 1454.151445390352,
"volume_molar": 8.585396755390347,
"formula_full": "Sn34 O68",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -597.04490455,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:56.308000Z",
"spacegroup": 1
},
{
"id": "mp-1206381",
"created_at": "2022-09-04T14:43:05.103498Z",
"structure_string": "Nd2 Si2 Ni2\n1.0\n-2.050495 2.050495 6.954221\n2.050495 -2.050495 6.954221\n2.050495 2.050495 -6.954221\nNd Si Ni\n2 2 2\ndirect\n0.580396 0.580396 0.000000 Nd\n0.330396 0.830396 0.500000 Nd\n0.999004 0.999004 0.000000 Si\n0.749004 0.249004 0.500000 Si\n0.167601 0.167601 0.000000 Ni\n0.917601 0.417601 0.500000 Ni\n",
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],
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"volume": 116.95691619191004,
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"formula_full": "Nd2 Si2 Ni2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:56.427000Z",
"spacegroup": 109
},
{
"id": "mp-30119",
"created_at": "2022-09-04T14:43:04.677710Z",
"structure_string": "Cs12 As4 O16\n1.0\n6.740911 0.000000 0.000000\n0.000000 9.198644 0.000000\n0.000000 0.000000 12.739895\nCs As O\n12 4 16\ndirect\n0.189810 0.992590 0.355120 Cs\n0.856257 0.750000 0.924232 Cs\n0.643743 0.750000 0.424232 Cs\n0.143743 0.250000 0.075768 Cs\n0.356257 0.250000 0.575768 Cs\n0.689810 0.007410 0.144880 Cs\n0.810190 0.492590 0.644880 Cs\n0.310190 0.507410 0.855120 Cs\n0.810190 0.007410 0.644880 Cs\n0.310190 0.992590 0.855120 Cs\n0.189810 0.507410 0.355120 Cs\n0.689810 0.492590 0.144880 Cs\n0.273973 0.750000 0.113669 As\n0.726027 0.250000 0.886331 As\n0.773973 0.250000 0.386331 As\n0.226027 0.750000 0.613669 As\n0.628350 0.405227 0.391878 O\n0.128350 0.594773 0.108122 O\n0.371650 0.905227 0.608122 O\n0.871650 0.094773 0.891878 O\n0.371650 0.594773 0.608122 O\n0.871650 0.405227 0.891878 O\n0.628350 0.094773 0.391878 O\n0.128350 0.905227 0.108122 O\n0.059610 0.750000 0.508988 O\n0.410941 0.750000 0.229549 O\n0.940390 0.250000 0.491012 O\n0.440390 0.750000 0.008988 O\n0.089059 0.750000 0.729549 O\n0.589059 0.250000 0.770451 O\n0.910941 0.250000 0.270451 O\n0.559610 0.250000 0.991012 O\n",
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],
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"volume": 789.965733524219,
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"formula_full": "Cs12 As4 O16",
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"updated_at": "2021-11-28T01:36:04.071000Z",
"spacegroup": 62
}
]
}