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{
"id": "mp-1097505",
"created_at": "2022-09-04T14:46:04.142032Z",
"structure_string": "In1 Sn1 Hg2\n1.0\n-5.896173 6.055785 8.623827\n5.896173 -6.055785 8.623827\n5.896173 6.055785 -8.623827\nIn Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Sn\n0.000000 0.255789 0.255789 Hg\n0.000000 0.744211 0.744211 Hg\n",
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{
"id": "mp-680547",
"created_at": "2022-09-04T14:46:06.227549Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n5.104136 -8.840623 0.000000\n5.104136 8.840623 0.000000\n0.000000 0.000000 30.789150\nBa Ir Pd O\n42 24 9 99\ndirect\n0.000000 0.349756 0.000000 Ba\n0.999700 0.649661 0.359521 Ba\n0.015375 0.333124 0.570632 Ba\n0.670507 0.000000 0.500000 Ba\n0.000300 0.649961 0.640479 Ba\n0.681533 0.667579 0.710677 Ba\n0.998417 0.667853 0.784373 Ba\n0.667579 0.681533 0.289323 Ba\n0.318467 0.986046 0.289323 Ba\n0.331119 0.315415 0.070304 Ba\n0.013954 0.332421 0.289323 Ba\n0.330564 0.332147 0.215627 Ba\n0.668881 0.984296 0.929696 Ba\n0.649661 0.999700 0.640479 Ba\n0.997651 0.329561 0.143709 Ba\n0.667853 0.998417 0.215627 Ba\n0.350039 0.350339 0.640479 Ba\n0.666876 0.682250 0.570632 Ba\n0.350339 0.350039 0.359521 Ba\n0.669436 0.001583 0.784373 Ba\n0.332421 0.013954 0.710677 Ba\n0.001583 0.669436 0.215627 Ba\n0.331910 0.002349 0.143709 Ba\n0.650244 0.650244 0.000000 Ba\n0.317750 0.984625 0.570632 Ba\n0.002349 0.331910 0.856291 Ba\n0.668090 0.670439 0.856291 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Ir\n0.333333 0.666667 0.247118 Ir\n0.666667 0.333333 0.476953 Ir\n0.666667 0.333333 0.836959 Ir\n0.333333 0.666667 0.804691 Ir\n0.000000 0.000000 0.457076 Ir\n0.333333 0.666667 0.523047 Ir\n0.000000 0.000000 0.542924 Ir\n0.000000 0.000000 0.360293 Pd\n0.000000 0.000000 0.639707 Pd\n0.666667 0.333333 0.292365 Pd\n0.333333 0.666667 0.425975 Pd\n0.666667 0.333333 0.932912 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.707635 Pd\n0.333333 0.666667 0.067088 Pd\n0.666667 0.333333 0.574025 Pd\n0.152372 0.160311 0.418205 O\n0.000000 0.158332 0.500000 O\n0.833619 0.342788 0.070726 O\n0.184705 0.670296 0.123453 O\n0.676801 0.183403 0.989151 O\n0.847628 0.007939 0.581795 O\n0.342788 0.833619 0.929274 O\n0.340305 0.508064 0.287617 O\n0.821252 0.339056 0.516291 O\n0.676079 0.494708 0.631222 O\n0.517805 0.178748 0.516291 O\n0.491936 0.832241 0.287617 O\n0.838791 0.997823 0.859736 O\n0.509169 0.166381 0.070726 O\n0.332756 0.824968 0.206458 O\n0.832241 0.491936 0.712383 O\n0.181371 0.505292 0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 O\n0.329704 0.514410 0.123453 O\n0.840145 0.839356 0.779484 O\n0.827161 0.490381 0.433190 O\n0.158453 0.151586 0.302519 O\n0.509619 0.336781 0.433190 O\n0.667244 0.492212 0.793542 O\n0.178748 0.517805 0.483709 O\n0.339056 0.821252 0.483709 O\n0.840968 0.002177 0.140264 O\n0.663219 0.172839 0.433190 O\n0.507788 0.175032 0.793542 O\n0.336781 0.509619 0.566810 O\n0.817317 0.326184 0.350081 O\n0.158332 0.000000 0.500000 O\n0.166381 0.509169 0.929274 O\n0.673816 0.491133 0.350081 O\n0.815295 0.485590 0.876547 O\n0.849563 0.842250 0.942274 O\n0.341276 0.820904 0.765303 O\n0.508064 0.340305 0.712383 O\n0.848414 0.006867 0.302519 O\n0.159855 0.999210 0.220516 O\n0.157750 0.007313 0.942274 O\n0.841547 0.993133 0.697481 O\n0.992061 0.839689 0.581795 O\n0.824968 0.332756 0.793542 O\n0.672252 0.177461 0.151603 O\n0.323199 0.506602 0.010849 O\n0.508867 0.182683 0.350081 O\n0.670296 0.184705 0.876547 O\n0.167759 0.659695 0.287617 O\n0.494791 0.822539 0.848397 O\n0.520372 0.179096 0.234697 O\n0.839356 0.840145 0.220516 O\n0.997823 0.838791 0.140264 O\n0.150437 0.992687 0.057726 O\n0.999210 0.159855 0.779484 O\n0.490381 0.827161 0.566810 O\n0.002177 0.840968 0.859736 O\n0.993133 0.841547 0.302519 O\n0.160311 0.152372 0.581795 O\n0.822539 0.494791 0.151603 O\n0.151586 0.158453 0.697481 O\n0.842250 0.849563 0.057726 O\n0.172839 0.663219 0.566810 O\n0.482195 0.660944 0.483709 O\n0.992687 0.150437 0.942274 O\n0.816597 0.493398 0.989151 O\n0.839689 0.992061 0.418205 O\n",
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"density": 7.722684616047156,
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"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1193.2787080199998,
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"spacegroup": 150
},
{
"id": "mp-774349",
"created_at": "2022-09-04T14:45:59.747179Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.138319 8.237908 0.000000\n-3.138319 8.237908 0.000000\n0.000000 4.109902 7.147555\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.757848 0.258172 0.285671 Li\n0.258172 0.757848 0.285671 Li\n0.598632 0.099444 0.016314 Li\n0.099444 0.598632 0.016314 Li\n0.893233 0.391430 0.698052 Li\n0.391430 0.893233 0.698052 Li\n0.686452 0.686452 0.987026 Mn\n0.819911 0.819911 0.367897 Fe\n0.320258 0.320258 0.367506 Fe\n0.496410 0.496410 0.640755 Fe\n0.995823 0.995823 0.639634 Fe\n0.183907 0.183907 0.992281 Fe\n0.414940 0.918471 0.334302 B\n0.918471 0.414940 0.334302 B\n0.582386 0.085371 0.664985 B\n0.085371 0.582386 0.664985 B\n0.999890 0.999890 0.000023 B\n0.498929 0.498929 0.002084 B\n0.539798 0.539798 0.113760 O\n0.042646 0.042646 0.109030 O\n0.963116 0.455749 0.141051 O\n0.455749 0.963116 0.141051 O\n0.902812 0.902812 0.085004 O\n0.401874 0.401874 0.083998 O\n0.319661 0.819585 0.442528 O\n0.819585 0.319661 0.442528 O\n0.971027 0.470729 0.420230 O\n0.470729 0.971027 0.420230 O\n0.623970 0.122836 0.471599 O\n0.122836 0.623970 0.471599 O\n0.554565 0.554565 0.807765 O\n0.054295 0.054295 0.806166 O\n0.483519 0.990506 0.778641 O\n0.990506 0.483519 0.778641 O\n0.640494 0.141314 0.745162 O\n0.141314 0.640494 0.745162 O\n",
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{
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{
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"structure_string": "Gd4 Al2 Ge12\n1.0\n4.323983 4.193045 0.000000\n-4.323983 4.193045 0.000000\n0.000000 2.131562 10.360161\nGd Al Ge\n4 2 12\ndirect\n0.838022 0.334197 0.661505 Gd\n0.334197 0.838022 0.661505 Gd\n0.161978 0.665803 0.338495 Gd\n0.665803 0.161978 0.338495 Gd\n0.800008 0.800008 0.802566 Al\n0.199992 0.199992 0.197434 Al\n0.147128 0.147128 0.439299 Ge\n0.852872 0.852872 0.560701 Ge\n0.361350 0.361350 0.585066 Ge\n0.638650 0.638650 0.414934 Ge\n0.065547 0.494478 0.882574 Ge\n0.494478 0.065547 0.882574 Ge\n0.934453 0.505522 0.117426 Ge\n0.505522 0.934453 0.117426 Ge\n0.069232 0.069232 0.882557 Ge\n0.930768 0.930768 0.117443 Ge\n0.490628 0.490628 0.882315 Ge\n0.509372 0.509372 0.117685 Ge\n",
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"formula_full": "Gd4 Al2 Ge12",
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{
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"spacegroup": 187
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{
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"structure_string": "Nd2 Mn2 Ge2\n1.0\n4.058102 0.000000 0.000000\n0.000000 4.058102 0.000000\n0.000000 0.000000 7.563034\nNd Mn Ge\n2 2 2\ndirect\n0.500000 0.000000 0.673947 Nd\n0.000000 0.500000 0.326053 Nd\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.800815 Ge\n0.500000 0.000000 0.199185 Ge\n",
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{
"id": "mp-1227676",
"created_at": "2022-09-04T14:46:01.233811Z",
"structure_string": "Ba1 Sr1 Co1 W1 O6\n1.0\n4.065593 -4.081967 0.007404\n-4.063830 -4.080167 0.005047\n-0.000292 -4.074806 -4.068440\nBa Sr Co W O\n1 1 1 1 6\ndirect\n0.749252 0.250548 0.500080 Ba\n0.250571 0.749538 0.499962 Sr\n0.500051 0.499936 0.000007 Co\n0.000010 0.999998 0.999998 W\n0.760361 0.760224 0.479476 O\n0.760705 0.760600 0.999930 O\n0.240627 0.759077 0.000164 O\n0.239642 0.239806 0.520500 O\n0.239300 0.239436 0.000058 O\n0.759481 0.240836 0.999825 O\n",
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"formula_full": "Ba1 Sr1 Co1 W1 O6",
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{
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"structure_string": "K2 Li1 S2 O4 F2\n1.0\n5.107894 -0.593723 -1.515925\n-0.620817 5.712578 0.531163\n0.012784 0.633595 7.489471\nK Li S O F\n2 1 2 4 2\ndirect\n0.646783 0.742172 0.389121 K\n0.186852 0.380609 0.668107 K\n0.662337 0.080914 0.810957 Li\n0.053963 0.265259 0.174154 S\n0.115000 0.799109 0.900141 S\n0.916069 0.928406 0.751870 O\n0.067263 0.447190 0.294855 O\n0.775537 0.151951 0.086679 O\n0.358993 0.809770 0.831077 O\n0.138709 0.022557 0.352251 F\n0.661828 0.361646 0.648195 F\n",
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],
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"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
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"updated_at": "2021-11-28T01:37:17.943000Z",
"spacegroup": 1
},
{
"id": "mp-1049235",
"created_at": "2022-09-04T14:46:00.075480Z",
"structure_string": "La2 Ta2 Zn2 Cr2 O12\n1.0\n5.725048 0.000000 0.000000\n0.000000 5.422845 0.000000\n0.000000 5.298294 8.484409\nLa Ta Zn Cr O\n2 2 2 2 12\ndirect\n0.302618 0.780260 0.247595 La\n0.697382 0.780260 0.747595 La\n0.221733 0.502230 0.997462 Ta\n0.778267 0.502230 0.497462 Ta\n0.645937 0.257181 0.250939 Zn\n0.354063 0.257181 0.750939 Zn\n0.242300 0.004615 0.500755 Cr\n0.757700 0.004615 0.000755 Cr\n0.746344 0.380773 0.720506 O\n0.051124 0.152052 0.054662 O\n0.043679 0.750495 0.444987 O\n0.546549 0.238484 0.065781 O\n0.552831 0.859259 0.435523 O\n0.290366 0.574647 0.781792 O\n0.253656 0.380773 0.220506 O\n0.948876 0.152052 0.554662 O\n0.956321 0.750495 0.944987 O\n0.453451 0.238484 0.565781 O\n0.447169 0.859259 0.935523 O\n0.709634 0.574647 0.281792 O\n",
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"elements": [
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],
"chemical_system": "Cr-La-O-Ta-Zn",
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"density_atomic": 0.07592802024285086,
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"formula_full": "La2 Ta2 Zn2 Cr2 O12",
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},
{
"id": "mp-1211757",
"created_at": "2022-09-04T14:46:01.191931Z",
"structure_string": "K16 Mn4 O16\n1.0\n-4.211983 5.700662 0.804530\n0.084973 -0.036712 9.530090\n8.645702 5.470266 3.219676\nK Mn O\n16 4 16\ndirect\n0.630393 0.376438 0.407173 K\n0.130407 0.376467 0.907155 K\n0.369607 0.623535 0.592843 K\n0.869605 0.623560 0.092826 K\n0.913347 0.157623 0.673481 K\n0.413350 0.157646 0.173498 K\n0.086607 0.842367 0.326477 K\n0.586652 0.842362 0.826527 K\n0.259014 0.029851 0.511744 K\n0.759004 0.029860 0.011741 K\n0.740999 0.970135 0.488263 K\n0.240993 0.970152 0.988251 K\n0.119931 0.435604 0.395033 K\n0.619995 0.435563 0.895015 K\n0.880003 0.564431 0.604987 K\n0.380067 0.564397 0.104969 K\n0.444414 0.248868 0.711736 Mn\n0.055596 0.751133 0.788263 Mn\n0.944398 0.248825 0.211739 Mn\n0.555598 0.751177 0.288265 Mn\n0.129339 0.370381 0.168473 O\n0.629383 0.370445 0.668420 O\n0.870622 0.629562 0.831580 O\n0.370650 0.629622 0.331529 O\n0.796798 0.658260 0.336598 O\n0.296858 0.658208 0.836599 O\n0.203150 0.341785 0.663399 O\n0.703206 0.341738 0.163411 O\n0.937247 0.192760 0.390781 O\n0.437248 0.192818 0.890818 O\n0.062757 0.807184 0.609186 O\n0.562755 0.807241 0.109216 O\n0.034544 0.111459 0.133615 O\n0.534573 0.111456 0.633595 O\n0.965439 0.888543 0.866409 O\n0.465451 0.888547 0.366387 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "K-Mn-O",
"density": 2.6548289443411064,
"density_atomic": 0.05226106346344654,
"volume": 688.8493577092978,
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"formula_full": "K16 Mn4 O16",
"formula_reduced": "K4MnO4",
"formula_anonymous": "AB4C4",
"energy": -195.03218477,
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"updated_at": "2021-11-28T01:37:20.098000Z",
"spacegroup": 2
},
{
"id": "mp-1181193",
"created_at": "2022-09-04T14:46:04.251350Z",
"structure_string": "K2 Ca8 Si16 O56 F2\n1.0\n9.427532 0.000000 0.000000\n0.000000 9.427532 0.000000\n0.000000 0.000000 15.594830\nK Ca Si O F\n2 8 16 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.724327 0.593618 0.500000 Ca\n0.275673 0.406382 0.500000 Ca\n0.775673 0.093618 0.000000 Ca\n0.224327 0.906382 0.000000 Ca\n0.593618 0.275673 0.500000 Ca\n0.406382 0.724327 0.500000 Ca\n0.093618 0.224327 0.000000 Ca\n0.906382 0.775673 0.000000 Ca\n0.592100 0.714598 0.305591 Si\n0.407900 0.285402 0.305591 Si\n0.907900 0.214598 0.805591 Si\n0.092100 0.785402 0.805591 Si\n0.714598 0.407900 0.305591 Si\n0.285402 0.592100 0.305591 Si\n0.214598 0.092100 0.805591 Si\n0.785402 0.907900 0.805591 Si\n0.407900 0.285402 0.694409 Si\n0.592100 0.714598 0.694409 Si\n0.092100 0.785402 0.194409 Si\n0.907900 0.214598 0.194409 Si\n0.285402 0.592100 0.694409 Si\n0.714598 0.407900 0.694409 Si\n0.785402 0.907900 0.194409 Si\n0.214598 0.092100 0.194409 Si\n0.650725 0.849275 0.250000 O\n0.349275 0.150725 0.250000 O\n0.849275 0.349275 0.750000 O\n0.150725 0.650725 0.750000 O\n0.849275 0.349275 0.250000 O\n0.150725 0.650725 0.250000 O\n0.349275 0.150725 0.750000 O\n0.650725 0.849275 0.750000 O\n0.686822 0.574341 0.277955 O\n0.313178 0.425659 0.277955 O\n0.813178 0.074341 0.777955 O\n0.186822 0.925659 0.777955 O\n0.574341 0.313178 0.277955 O\n0.425659 0.686822 0.277955 O\n0.074341 0.186822 0.777955 O\n0.925659 0.813178 0.777955 O\n0.313178 0.425659 0.722045 O\n0.686822 0.574341 0.722045 O\n0.186822 0.925659 0.222045 O\n0.813178 0.074341 0.222045 O\n0.425659 0.686822 0.722045 O\n0.574341 0.313178 0.722045 O\n0.925659 0.813178 0.222045 O\n0.074341 0.186822 0.222045 O\n0.601471 0.743428 0.407959 O\n0.398529 0.256572 0.407959 O\n0.898529 0.243428 0.907959 O\n0.101471 0.756572 0.907959 O\n0.743428 0.398529 0.407959 O\n0.256572 0.601471 0.407959 O\n0.243428 0.101471 0.907959 O\n0.756572 0.898529 0.907959 O\n0.398529 0.256572 0.592041 O\n0.601471 0.743428 0.592041 O\n0.101471 0.756572 0.092041 O\n0.898529 0.243428 0.092041 O\n0.256572 0.601471 0.592041 O\n0.743428 0.398529 0.592041 O\n0.756572 0.898529 0.092041 O\n0.243428 0.101471 0.092041 O\n0.988175 0.699104 0.459431 O\n0.011825 0.300896 0.459431 O\n0.511825 0.199104 0.959431 O\n0.488175 0.800896 0.959431 O\n0.699104 0.011825 0.459431 O\n0.300896 0.988175 0.459431 O\n0.199104 0.488175 0.959431 O\n0.800896 0.511825 0.959431 O\n0.011825 0.300896 0.540569 O\n0.988175 0.699104 0.540569 O\n0.488175 0.800896 0.040569 O\n0.511825 0.199104 0.040569 O\n0.300896 0.988175 0.540569 O\n0.699104 0.011825 0.540569 O\n0.800896 0.511825 0.040569 O\n0.199104 0.488175 0.040569 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"elements": [
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"Ca",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-O-Si",
"density": 2.1350945763098887,
"density_atomic": 0.06060418437691095,
"volume": 1386.042908812785,
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"formula_full": "K2 Ca8 Si16 O56 F2",
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"updated_at": "2021-11-28T01:37:21.993000Z",
"spacegroup": 128
}
]
}