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{
"id": "jvasp-112015",
"created_at": "2022-09-04T14:38:42.907826Z",
"updated_at": "2022-09-04T14:38:42.907857Z",
"structure_string": "H12 C19 O1\n1.0\n3.734006 -0.025327 -0.001469\n-1.229536 5.736295 -0.000981\n0.003862 0.001278 13.726306\nH C O\n12 19 1\ndirect\n0.346651 0.129294 0.282337 H\n0.838397 0.224288 0.378998 H\n0.142662 0.046549 0.113121 H\n0.446424 0.862176 0.557345 H\n0.508810 0.775566 0.894415 H\n0.698151 0.858211 0.210836 H\n0.346805 0.129287 0.653969 H\n0.698013 0.858233 0.725557 H\n0.508966 0.775538 0.041951 H\n0.838420 0.224291 0.557335 H\n0.142836 0.046541 0.823164 H\n0.446418 0.862182 0.379043 H\n0.539451 0.500719 0.676289 C\n0.746290 0.363047 0.417764 C\n0.385915 0.271249 0.706751 C\n0.266680 0.223913 0.135156 C\n0.746302 0.363049 0.518581 C\n0.266784 0.223912 0.801152 C\n0.385814 0.271250 0.229569 C\n0.626175 0.537706 0.364631 C\n0.303359 0.402132 0.065000 C\n0.469255 0.630693 0.093219 C\n0.303371 0.402140 0.871323 C\n0.539429 0.500714 0.260061 C\n0.546729 0.725863 0.417342 C\n0.578038 0.678695 0.746358 C\n0.146258 0.317516 0.968151 C\n0.546735 0.725862 0.519035 C\n0.469178 0.630710 0.843136 C\n0.578106 0.678682 0.190009 C\n0.626189 0.537709 0.571728 C\n0.882569 0.146320 0.968129 O\n",
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{
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"structure_string": "Ge1 Bi12 O20\n1.0\n8.328630 -0.000000 -2.944615\n-4.164315 7.212805 -2.944615\n0.000000 0.000000 8.833846\nGe Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333655 0.189830 0.495220 Bi\n0.143825 0.305390 0.810170 Bi\n0.161565 0.856176 0.666345 Bi\n0.504780 0.694610 0.838434 Bi\n0.810170 0.143825 0.305390 Bi\n0.856175 0.666346 0.161565 Bi\n0.495220 0.333655 0.189830 Bi\n0.189830 0.495220 0.333655 Bi\n0.694610 0.838435 0.504779 Bi\n0.305390 0.810170 0.143824 Bi\n0.666345 0.161565 0.856175 Bi\n0.838435 0.504780 0.694610 Bi\n0.875414 0.254858 0.643079 O\n0.379443 0.124586 0.767664 O\n0.611779 0.232336 0.356921 O\n0.203013 0.000000 -0.000000 O\n0.356921 0.611779 0.232335 O\n0.745142 0.620557 0.388221 O\n0.388221 0.745143 0.620557 O\n0.620557 0.388221 0.745142 O\n0.232336 0.356921 0.611779 O\n0.767664 0.379443 0.124585 O\n0.254857 0.643079 0.875414 O\n0.392250 0.392250 0.392249 O\n-0.000000 0.607751 -0.000000 O\n0.000000 0.000000 0.607751 O\n0.607750 0.000000 -0.000000 O\n0.796987 0.796988 0.796987 O\n-0.000000 0.203013 -0.000000 O\n0.000000 0.000000 0.203013 O\n0.124585 0.767665 0.379443 O\n0.643079 0.875415 0.254857 O\n",
"nsites": 33,
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"volume": 530.6737235938107,
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{
"id": "jvasp-98213",
"created_at": "2022-09-04T14:35:53.952787Z",
"updated_at": "2022-09-04T14:35:53.952811Z",
"structure_string": "Si1 Bi12 O20\n1.0\n8.287887 -0.000000 -2.930211\n-4.143944 7.177521 -2.930211\n0.000000 0.000000 8.790632\nSi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Si\n0.332028 0.189086 0.493926 Bi\n0.142942 0.304840 0.810914 Bi\n0.161899 0.857058 0.667972 Bi\n0.506074 0.695159 0.838102 Bi\n0.810915 0.142942 0.304841 Bi\n0.857058 0.667972 0.161899 Bi\n0.493926 0.332028 0.189086 Bi\n0.189086 0.493926 0.332028 Bi\n0.695160 0.838102 0.506074 Bi\n0.304841 0.810914 0.142942 Bi\n0.667973 0.161898 0.857058 Bi\n0.838102 0.506074 0.695160 Bi\n0.872818 0.253692 0.643814 O\n0.380874 0.127183 0.770996 O\n0.609878 0.229003 0.356186 O\n0.189413 0.000000 0.000000 O\n0.356186 0.609878 0.229004 O\n0.746309 0.619126 0.390122 O\n0.390123 0.746308 0.619126 O\n0.619126 0.390122 0.746308 O\n0.229004 0.356186 0.609878 O\n0.770997 0.380874 0.127183 O\n0.253692 0.643814 0.872817 O\n0.397079 0.397079 0.397079 O\n0.000000 0.602921 0.000000 O\n-0.000000 -0.000000 0.602921 O\n0.602921 0.000000 0.000000 O\n0.810588 0.810587 0.810587 O\n0.000000 0.189413 0.000000 O\n-0.000000 -0.000000 0.189413 O\n0.127183 0.770996 0.380874 O\n0.643815 0.872817 0.253692 O\n",
"nsites": 33,
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"density": 9.068685032210963,
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"formula_full": "Si1 Bi12 O20",
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{
"id": "jvasp-87141",
"created_at": "2022-09-04T14:36:19.629719Z",
"updated_at": "2022-09-04T14:36:19.629746Z",
"structure_string": "Rb2 Cd26\n1.0\n8.603444 0.000000 4.967201\n2.867814 8.111404 4.967201\n-0.000000 -0.000000 9.934401\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750000 Rb\n0.802125 0.197874 0.557916 Cd\n0.557915 0.442084 0.802126 Cd\n0.442084 0.557915 0.197874 Cd\n0.302126 0.057915 0.697874 Cd\n0.057915 0.697874 0.302126 Cd\n0.697874 0.302126 0.057916 Cd\n0.302126 0.697874 0.942085 Cd\n0.302125 0.942084 0.057916 Cd\n0.942084 0.697874 0.057916 Cd\n0.197874 0.557915 0.802126 Cd\n0.197874 0.442084 0.557916 Cd\n0.442084 0.802126 0.557916 Cd\n0.557915 0.802126 0.197874 Cd\n0.802125 0.557915 0.442085 Cd\n0.557915 0.197874 0.442085 Cd\n0.802125 0.442084 0.197874 Cd\n0.442084 0.197874 0.802126 Cd\n0.942084 0.057915 0.302126 Cd\n0.057915 0.942084 0.697874 Cd\n0.057915 0.302126 0.942085 Cd\n0.697873 0.942084 0.302126 Cd\n0.942084 0.302126 0.697874 Cd\n0.697874 0.057915 0.942085 Cd\n0.197874 0.802126 0.442085 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.04038759348738243,
"volume": 693.2822082788254,
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"formula_reduced": "RbCd13",
"formula_anonymous": "AB13",
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"spacegroup": 226
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{
"id": "jvasp-39814",
"created_at": "2022-09-04T14:37:55.636578Z",
"updated_at": "2022-09-04T14:37:55.636605Z",
"structure_string": "Yb2 Be26\n1.0\n0.000000 5.102681 5.102681\n5.102681 -0.000000 5.102681\n5.102681 5.102681 -0.000000\nYb Be\n2 26\ndirect\n0.249999 0.249999 0.249999 Yb\n0.750000 0.750000 0.750000 Yb\n0.210891 0.789110 0.564489 Be\n0.789108 0.435510 0.564491 Be\n0.435510 0.564491 0.789108 Be\n0.435509 0.789109 0.210892 Be\n0.789109 0.210892 0.435509 Be\n0.564489 0.210891 0.789110 Be\n0.564490 0.435511 0.210890 Be\n0.210890 0.564490 0.435511 Be\n0.789110 0.564489 0.210891 Be\n0.564491 0.789108 0.435510 Be\n0.210892 0.435509 0.789109 Be\n0.435511 0.210890 0.564490 Be\n0.710892 0.289109 0.935510 Be\n0.064489 0.710890 0.935512 Be\n0.935512 0.064489 0.710890 Be\n0.710890 0.064489 0.289111 Be\n0.289111 0.710890 0.064489 Be\n0.289109 0.935510 0.710892 Be\n0.064491 0.935510 0.289109 Be\n0.935510 0.289109 0.064491 Be\n0.289109 0.064491 0.935510 Be\n0.064489 0.289111 0.710890 Be\n0.710890 0.935512 0.064489 Be\n0.935510 0.710892 0.289109 Be\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n",
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"formula_full": "Yb2 Be26",
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"formula_anonymous": "AB13",
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},
{
"id": "jvasp-20221",
"created_at": "2022-09-04T14:37:41.168181Z",
"updated_at": "2022-09-04T14:37:41.168215Z",
"structure_string": "Hf2 Be26\n1.0\n6.098446 0.000000 3.520939\n2.032815 5.749670 3.520939\n0.000000 0.000000 7.041879\nHf Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750001 0.750000 0.750000 Hf\n0.061872 0.706713 0.293287 Be\n0.206713 0.438128 0.561871 Be\n0.438129 0.561872 0.206713 Be\n0.561872 0.206713 0.438128 Be\n0.206713 0.561872 0.793287 Be\n0.206714 0.793287 0.438128 Be\n0.793288 0.561872 0.438128 Be\n0.293288 0.706713 0.938128 Be\n0.293287 0.061872 0.706713 Be\n0.061872 0.938128 0.706713 Be\n0.706714 0.938128 0.293287 Be\n0.938130 0.706713 0.061871 Be\n0.938129 0.293287 0.706713 Be\n0.061872 0.293287 0.938128 Be\n0.793288 0.438128 0.206713 Be\n0.438129 0.793287 0.561871 Be\n0.438129 0.206713 0.793287 Be\n0.561873 0.793287 0.206712 Be\n0.793288 0.206713 0.561871 Be\n0.561872 0.438128 0.793287 Be\n0.293288 0.938128 0.061871 Be\n0.500001 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.706713 0.061872 0.938128 Be\n0.938129 0.061872 0.293287 Be\n0.706713 0.293287 0.061871 Be\n",
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{
"id": "jvasp-20212",
"created_at": "2022-09-04T14:37:34.537632Z",
"updated_at": "2022-09-04T14:37:34.537659Z",
"structure_string": "Ca2 Be26\n1.0\n6.269124 -0.000000 3.619480\n2.089708 5.910586 3.619480\n-0.000000 -0.000000 7.238961\nCa Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.935102 0.288301 0.711699 Be\n0.711699 0.064898 0.935103 Be\n0.064898 0.711700 0.288300 Be\n0.211699 0.435103 0.564897 Be\n0.435102 0.564898 0.211699 Be\n0.564897 0.211699 0.435103 Be\n0.211699 0.564898 0.788301 Be\n0.211699 0.788301 0.435102 Be\n0.788300 0.564898 0.435102 Be\n0.288301 0.711700 0.935102 Be\n0.288301 0.064898 0.711699 Be\n0.064898 0.935103 0.711699 Be\n0.000000 0.000000 0.000000 Be\n0.711699 0.288301 0.064898 Be\n0.935102 0.064898 0.288301 Be\n0.064898 0.288301 0.935102 Be\n0.788300 0.435103 0.211699 Be\n0.435102 0.788301 0.564897 Be\n0.435102 0.211699 0.788301 Be\n0.564897 0.788301 0.211699 Be\n0.788300 0.211699 0.564898 Be\n0.564897 0.435103 0.788301 Be\n0.288301 0.935103 0.064897 Be\n0.500000 0.500000 0.500000 Be\n0.935102 0.711700 0.064898 Be\n0.711699 0.935103 0.288301 Be\n",
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},
{
"id": "jvasp-20307",
"created_at": "2022-09-04T14:38:31.625005Z",
"updated_at": "2022-09-04T14:38:31.625038Z",
"structure_string": "Ce2 Be26\n1.0\n6.287692 -0.000000 3.630201\n2.095898 5.928095 3.630201\n-0.000000 0.000000 7.260403\nCe Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.749999 0.750000 Ce\n0.061794 0.710948 0.289052 Be\n0.210948 0.438206 0.561793 Be\n0.438207 0.561793 0.210948 Be\n0.561793 0.210948 0.438207 Be\n0.210948 0.561793 0.789051 Be\n0.210949 0.789051 0.438207 Be\n0.789052 0.561793 0.438207 Be\n0.289052 0.710948 0.938206 Be\n0.289052 0.061793 0.710948 Be\n0.061794 0.938206 0.710948 Be\n0.710948 0.938206 0.289052 Be\n0.938207 0.710948 0.061793 Be\n0.938207 0.289052 0.710948 Be\n0.061793 0.289052 0.938206 Be\n0.789052 0.438206 0.210948 Be\n0.438207 0.789051 0.561793 Be\n0.438207 0.210948 0.789051 Be\n0.561793 0.789051 0.210948 Be\n0.789052 0.210948 0.561793 Be\n0.561793 0.438206 0.789051 Be\n0.289052 0.938206 0.061793 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.710948 0.061793 0.938206 Be\n0.938206 0.061793 0.289052 Be\n0.710948 0.289052 0.061793 Be\n",
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"volume": 270.6245192152416,
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"formula_full": "Ce2 Be26",
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"spacegroup": 226
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{
"id": "jvasp-87155",
"created_at": "2022-09-04T14:35:48.457096Z",
"updated_at": "2022-09-04T14:35:48.457127Z",
"structure_string": "Be26 Sb2\n1.0\n6.312790 0.000000 3.644691\n2.104264 5.951756 3.644691\n-0.000000 -0.000000 7.289382\nBe Sb\n26 2\ndirect\n0.931839 0.285519 0.714481 Be\n0.068161 0.714482 0.285518 Be\n0.214481 0.431839 0.568161 Be\n0.431838 0.568162 0.214481 Be\n0.568161 0.214482 0.431839 Be\n0.214481 0.568162 0.785518 Be\n0.214481 0.785519 0.431839 Be\n0.785518 0.568162 0.431839 Be\n0.285518 0.714482 0.931838 Be\n0.285519 0.068161 0.714481 Be\n0.068160 0.931839 0.714481 Be\n0.714481 0.931839 0.285518 Be\n0.931838 0.714482 0.068161 Be\n0.714481 0.285519 0.068161 Be\n0.931839 0.068161 0.285518 Be\n0.068161 0.285519 0.931838 Be\n0.785518 0.431839 0.214481 Be\n0.431838 0.785519 0.568161 Be\n0.431839 0.214482 0.785518 Be\n0.568161 0.785519 0.214481 Be\n0.785518 0.214482 0.568161 Be\n0.568161 0.431839 0.785518 Be\n0.285518 0.931839 0.068161 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.714481 0.068161 0.931838 Be\n0.749999 0.750001 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 28,
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{
"id": "jvasp-21802",
"created_at": "2022-09-04T14:38:20.550630Z",
"updated_at": "2022-09-04T14:38:20.550665Z",
"structure_string": "Tb2 Be26\n1.0\n6.243515 -0.000000 3.604695\n2.081172 5.886442 3.604695\n-0.000000 -0.000000 7.209390\nTb Be\n2 26\ndirect\n0.749999 0.750000 0.749999 Tb\n0.250000 0.250000 0.250000 Tb\n0.062899 0.289729 0.710270 Be\n0.710270 0.937100 0.062899 Be\n0.937100 0.710270 0.289729 Be\n0.210270 0.562899 0.437100 Be\n0.562899 0.437100 0.210270 Be\n0.437100 0.210270 0.562899 Be\n0.210270 0.437100 0.789729 Be\n0.210270 0.789729 0.562899 Be\n0.789729 0.437100 0.562899 Be\n0.289729 0.710270 0.062899 Be\n0.289729 0.937100 0.710270 Be\n0.937100 0.062899 0.710270 Be\n0.000000 0.000000 0.000000 Be\n0.710270 0.289729 0.937100 Be\n0.062899 0.937100 0.289729 Be\n0.937100 0.289729 0.062899 Be\n0.789729 0.562899 0.210270 Be\n0.562899 0.789729 0.437100 Be\n0.562899 0.210270 0.789729 Be\n0.437100 0.789729 0.210270 Be\n0.789729 0.210270 0.437100 Be\n0.437100 0.562899 0.789729 Be\n0.289729 0.062899 0.937100 Be\n0.500000 0.500000 0.500000 Be\n0.062899 0.710270 0.937100 Be\n0.710270 0.062899 0.289729 Be\n",
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"formula_full": "Tb2 Be26",
"formula_reduced": "TbBe13",
"formula_anonymous": "AB13",
"energy_above_hull": 2.22189055,
"spacegroup": 226
},
{
"id": "jvasp-20349",
"created_at": "2022-09-04T14:38:29.186413Z",
"updated_at": "2022-09-04T14:38:29.186438Z",
"structure_string": "Na2 Zn26\n1.0\n7.524486 0.000000 4.344264\n2.508162 7.094153 4.344264\n0.000000 0.000000 8.688528\nNa Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.801357 0.198644 0.559744 Zn\n0.559744 0.440256 0.801356 Zn\n0.440256 0.559744 0.198643 Zn\n0.301356 0.059744 0.698644 Zn\n0.059744 0.698644 0.301356 Zn\n0.698644 0.301356 0.059743 Zn\n0.301356 0.698644 0.940256 Zn\n0.301356 0.940256 0.059744 Zn\n0.940256 0.698644 0.059743 Zn\n0.198644 0.559744 0.801356 Zn\n0.198644 0.440256 0.559744 Zn\n0.440256 0.801356 0.559744 Zn\n0.559744 0.801356 0.198643 Zn\n0.801357 0.559744 0.440255 Zn\n0.559744 0.198644 0.440256 Zn\n0.801357 0.440256 0.198643 Zn\n0.440256 0.198644 0.801356 Zn\n0.940256 0.059744 0.301356 Zn\n0.059744 0.940256 0.698644 Zn\n0.059744 0.301356 0.940256 Zn\n0.698644 0.940256 0.301356 Zn\n0.940256 0.301356 0.698643 Zn\n0.698644 0.059744 0.940256 Zn\n0.198644 0.801356 0.440256 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Na",
"Zn"
],
"chemical_system": "Na-Zn",
"density": 6.253488066894832,
"density_atomic": 0.0603718434398912,
"volume": 463.79236419835354,
"volume_molar": 9.975081787913107,
"formula_full": "Na2 Zn26",
"formula_reduced": "NaZn13",
"formula_anonymous": "AB13",
"energy_above_hull": 0.0,
"spacegroup": 226
},
{
"id": "jvasp-20127",
"created_at": "2022-09-04T14:38:27.773270Z",
"updated_at": "2022-09-04T14:38:27.773281Z",
"structure_string": "U2 Be26\n1.0\n6.217054 0.000000 3.589418\n2.072352 5.861495 3.589418\n0.000000 0.000000 7.178835\nU Be\n2 26\ndirect\n0.250000 0.250000 0.250000 U\n0.749999 0.750001 0.750001 U\n0.940221 0.708077 0.291924 Be\n0.208076 0.559778 0.440223 Be\n0.559777 0.440223 0.208077 Be\n0.440222 0.208077 0.559778 Be\n0.208076 0.440223 0.791924 Be\n0.208076 0.791924 0.559778 Be\n0.791923 0.440223 0.559779 Be\n0.291923 0.708077 0.059778 Be\n0.291923 0.940223 0.708077 Be\n0.940222 0.059778 0.708078 Be\n0.708076 0.059778 0.291924 Be\n0.059777 0.708077 0.940223 Be\n0.059777 0.291924 0.708077 Be\n0.940222 0.291924 0.059778 Be\n0.791923 0.559778 0.208077 Be\n0.559777 0.791924 0.440223 Be\n0.559777 0.208077 0.791924 Be\n0.440222 0.791924 0.208077 Be\n0.791923 0.208077 0.440223 Be\n0.440222 0.559778 0.791924 Be\n0.291923 0.059778 0.940223 Be\n0.499999 0.500000 0.500001 Be\n0.000000 0.000000 0.000000 Be\n0.708075 0.940223 0.059778 Be\n0.059777 0.940223 0.291924 Be\n0.708076 0.291924 0.940224 Be\n",
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"elements": [
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"Be"
],
"chemical_system": "Be-U",
"density": 4.509096010479075,
"density_atomic": 0.10703135446434398,
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"volume_molar": 5.62652018199601,
"formula_full": "U2 Be26",
"formula_reduced": "UBe13",
"formula_anonymous": "AB13",
"energy_above_hull": 2.6321810928571425,
"spacegroup": 226
}
]
}