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{
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"results": [
{
"id": "mp-1074542",
"created_at": "2022-09-04T14:46:55.790242Z",
"structure_string": "Mg16 Si12\n1.0\n7.235208 0.848840 3.734510\n-2.137020 10.226892 -4.350457\n-0.160188 -0.520654 7.058731\nMg Si\n16 12\ndirect\n0.025396 0.109163 0.739258 Mg\n0.327948 0.071768 0.902239 Mg\n0.216531 0.647564 0.770318 Mg\n0.495771 0.783877 0.105746 Mg\n0.962238 0.193248 0.327368 Mg\n0.631150 0.074864 0.062674 Mg\n0.008807 0.613324 0.217161 Mg\n0.713646 0.488421 0.930326 Mg\n0.087170 0.371771 0.726995 Mg\n0.562251 0.281190 0.570234 Mg\n0.191238 0.827057 0.582100 Mg\n0.719495 0.612884 0.638826 Mg\n0.479274 0.410713 0.337932 Mg\n0.228911 0.332296 0.038179 Mg\n0.694597 0.978689 0.474694 Mg\n0.128667 0.907945 0.228298 Mg\n0.843911 0.341566 0.143421 Si\n0.384015 0.515139 0.867379 Si\n0.934633 0.947516 0.996893 Si\n0.492609 0.846632 0.765275 Si\n0.286044 0.167371 0.353703 Si\n0.708544 0.231571 0.812118 Si\n0.609775 0.690901 0.381014 Si\n0.849656 0.745155 0.071081 Si\n0.315274 0.584088 0.294430 Si\n0.012590 0.472245 0.476802 Si\n0.390113 0.027120 0.455636 Si\n0.842909 0.861792 0.646721 Si\n",
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"elements": [
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],
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"density": 2.276124198954243,
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"volume": 529.5823805366833,
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"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.56539368,
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"spacegroup": 1
},
{
"id": "mp-1198632",
"created_at": "2022-09-04T14:46:59.780088Z",
"structure_string": "Gd4 Zn34\n1.0\n0.000000 0.000000 -8.697675\n-4.541241 -7.864972 0.000000\n-4.541241 7.864972 0.000000\nGd Zn\n4 34\ndirect\n0.250000 0.000158 0.999842 Gd\n0.750000 0.999842 0.000158 Gd\n0.750000 0.666791 0.333209 Gd\n0.250000 0.333209 0.666791 Gd\n0.098143 0.666663 0.333337 Zn\n0.901857 0.333337 0.666663 Zn\n0.598143 0.333337 0.666663 Zn\n0.401857 0.666663 0.333337 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.670770 0.034975 Zn\n0.250000 0.364710 0.330004 Zn\n0.250000 0.965329 0.635730 Zn\n0.250000 0.364270 0.034671 Zn\n0.250000 0.965025 0.329230 Zn\n0.250000 0.669996 0.635290 Zn\n0.750000 0.329230 0.965025 Zn\n0.750000 0.635290 0.669996 Zn\n0.750000 0.034671 0.364270 Zn\n0.750000 0.635730 0.965329 Zn\n0.750000 0.034975 0.670770 Zn\n0.750000 0.330004 0.364710 Zn\n0.982479 0.838048 0.675972 Zn\n0.982616 0.838119 0.161881 Zn\n0.982479 0.324028 0.161952 Zn\n0.017521 0.161952 0.324028 Zn\n0.017384 0.161881 0.838119 Zn\n0.017521 0.675972 0.838048 Zn\n0.482479 0.161952 0.324028 Zn\n0.482616 0.161881 0.838119 Zn\n0.482479 0.675972 0.838048 Zn\n0.517521 0.838048 0.675972 Zn\n0.517384 0.838119 0.161881 Zn\n0.517521 0.324028 0.161952 Zn\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Gd",
"Zn"
],
"chemical_system": "Gd-Zn",
"density": 7.6248561991877235,
"density_atomic": 0.061161579745043916,
"volume": 621.3050767884922,
"volume_molar": 9.846280598218181,
"formula_full": "Gd4 Zn34",
"formula_reduced": "Gd2Zn17",
"formula_anonymous": "A2B17",
"energy": -108.47362898,
"energy_per_atom": -2.8545691836842106,
"energy_above_hull": null,
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"energy_uncorrected": -108.47362898,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.150000Z",
"spacegroup": 194
},
{
"id": "mp-729389",
"created_at": "2022-09-04T14:46:57.630543Z",
"structure_string": "Mg4 Mn2 H48 Cl12 O24\n1.0\n4.973896 -8.615041 0.000000\n4.973896 8.615041 0.000000\n0.000000 0.000000 11.595780\nMg Mn H Cl O\n4 2 48 12 24\ndirect\n0.333333 0.666667 0.998560 Mg\n0.666667 0.333333 0.498560 Mg\n0.000000 0.000000 0.601646 Mg\n0.000000 0.000000 0.101646 Mg\n0.333333 0.666667 0.502579 Mn\n0.666667 0.333333 0.002579 Mn\n0.465243 0.503755 0.908421 H\n0.496245 0.961489 0.908421 H\n0.038511 0.534757 0.908421 H\n0.503755 0.465243 0.408421 H\n0.961489 0.496245 0.408421 H\n0.534757 0.038511 0.408421 H\n0.475474 0.618242 0.812882 H\n0.381758 0.857232 0.812882 H\n0.142768 0.524526 0.812882 H\n0.618242 0.475474 0.312882 H\n0.857232 0.381758 0.312882 H\n0.524526 0.142768 0.312882 H\n0.538163 0.916614 0.113434 H\n0.083386 0.621548 0.113434 H\n0.378452 0.461837 0.113434 H\n0.916614 0.538163 0.613434 H\n0.621548 0.083386 0.613434 H\n0.461837 0.378452 0.613434 H\n0.532635 0.783675 0.186980 H\n0.216325 0.748960 0.186980 H\n0.251040 0.467365 0.186980 H\n0.783675 0.532635 0.686980 H\n0.748960 0.216325 0.686980 H\n0.467365 0.251040 0.686980 H\n0.887635 0.180458 0.519116 H\n0.819542 0.707177 0.519116 H\n0.292823 0.112365 0.519116 H\n0.180458 0.887635 0.019116 H\n0.707177 0.819542 0.019116 H\n0.112365 0.292823 0.019116 H\n0.042740 0.223996 0.452109 H\n0.776004 0.818744 0.452109 H\n0.181256 0.957260 0.452109 H\n0.223996 0.042740 0.952109 H\n0.818744 0.776004 0.952109 H\n0.957260 0.181256 0.952109 H\n0.705786 0.834337 0.692418 H\n0.165663 0.871449 0.692418 H\n0.128551 0.294214 0.692418 H\n0.834337 0.705786 0.192418 H\n0.871449 0.165663 0.192418 H\n0.294214 0.128551 0.192418 H\n0.792903 0.986431 0.770828 H\n0.013569 0.806473 0.770828 H\n0.193527 0.207097 0.770828 H\n0.986431 0.792903 0.270828 H\n0.806473 0.013569 0.270828 H\n0.207097 0.193527 0.270828 H\n0.505281 0.611276 0.635257 Cl\n0.388724 0.894005 0.635257 Cl\n0.105995 0.494719 0.635257 Cl\n0.611276 0.505281 0.135257 Cl\n0.894005 0.388724 0.135257 Cl\n0.494719 0.105995 0.135257 Cl\n0.255737 0.426412 0.375178 Cl\n0.573588 0.829325 0.375178 Cl\n0.170675 0.744263 0.375178 Cl\n0.426412 0.255737 0.875178 Cl\n0.829325 0.573588 0.875178 Cl\n0.744263 0.170675 0.875178 Cl\n0.464292 0.601500 0.897734 O\n0.398500 0.862792 0.897734 O\n0.137208 0.535708 0.897734 O\n0.601500 0.464292 0.397734 O\n0.862792 0.398500 0.397734 O\n0.535708 0.137208 0.397734 O\n0.526089 0.811594 0.105781 O\n0.188406 0.714495 0.105781 O\n0.285505 0.473911 0.105781 O\n0.811594 0.526089 0.605781 O\n0.714495 0.188406 0.605781 O\n0.473911 0.285505 0.605781 O\n0.953611 0.138892 0.492541 O\n0.861108 0.814718 0.492541 O\n0.185282 0.046389 0.492541 O\n0.138892 0.953611 0.992541 O\n0.814718 0.861108 0.992541 O\n0.046389 0.185282 0.992541 O\n0.806339 0.928872 0.707696 O\n0.071128 0.877467 0.707696 O\n0.122533 0.193661 0.707696 O\n0.928872 0.806339 0.207696 O\n0.877467 0.071128 0.207696 O\n0.193661 0.122533 0.207696 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-Mn-O",
"density": 1.7793993493755091,
"density_atomic": 0.09056460508680064,
"volume": 993.7657202142105,
"volume_molar": 6.649552277325281,
"formula_full": "Mg4 Mn2 H48 Cl12 O24",
"formula_reduced": "Mg2MnH24(ClO2)6",
"formula_anonymous": "AB2C6D12E24",
"energy": -459.58323552,
"energy_per_atom": -5.106480394666667,
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"is_stable": null,
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"energy_uncorrected": -432.39123552,
"band_gap": 4.1512,
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"updated_at": "2021-11-28T01:37:47.151000Z",
"spacegroup": 159
},
{
"id": "mp-631586",
"created_at": "2022-09-04T14:46:59.287452Z",
"structure_string": "B2 Ir1 Cl1\n1.0\n0.000000 2.850219 2.850219\n2.850219 0.000000 2.850219\n2.850219 2.850219 0.000000\nB Ir Cl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
"B",
"Ir",
"Cl"
],
"chemical_system": "B-Cl-Ir",
"density": 8.939078500536343,
"density_atomic": 0.08637644050113588,
"volume": 46.30892378515411,
"volume_molar": 6.971971436957752,
"formula_full": "B2 Ir1 Cl1",
"formula_reduced": "B2IrCl",
"formula_anonymous": "ABC2",
"energy": -16.97546807,
"energy_per_atom": -4.2438670175,
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"energy_uncorrected": -16.36146807,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.154000Z",
"spacegroup": 225
},
{
"id": "mp-780440",
"created_at": "2022-09-04T14:46:42.092424Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.239848 0.000000 0.000000\n-2.454734 -5.439913 0.000000\n-2.466548 1.008518 -17.507494\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.146449 0.912474 0.231747 Li\n0.354882 0.588818 0.266610 Li\n0.100502 0.833933 0.518270 Li\n0.397739 0.662032 0.982839 Li\n0.600163 0.336632 0.016373 Li\n0.896318 0.163071 0.483024 Li\n0.648816 0.412745 0.733563 Li\n0.851560 0.087637 0.767064 Li\n0.357703 0.166831 0.396880 Mn\n0.598359 0.908370 0.144951 Fe\n0.648433 0.841114 0.605574 Fe\n0.144308 0.338094 0.104997 Fe\n0.906355 0.594153 0.352814 Fe\n0.102375 0.409776 0.645277 Fe\n0.849433 0.659223 0.894944 Fe\n0.396495 0.089179 0.855558 Fe\n0.487769 0.694864 0.435198 B\n0.235360 0.941855 0.684941 B\n0.014681 0.808612 0.065115 B\n0.733472 0.440250 0.183537 B\n0.264646 0.558940 0.815643 B\n0.984736 0.191819 0.934346 B\n0.765704 0.054783 0.314409 B\n0.514717 0.308944 0.566956 B\n0.540117 0.961144 0.255810 O\n0.254936 0.760567 0.066625 O\n0.000597 0.000621 0.315258 O\n0.997554 0.947516 0.126507 O\n0.709248 0.790018 0.494046 O\n0.793504 0.710853 0.006073 O\n0.503746 0.557706 0.373103 O\n0.251528 0.801675 0.623671 O\n0.494581 0.489580 0.182111 O\n0.244500 0.738416 0.434379 O\n0.248834 0.697674 0.877446 O\n0.955935 0.535981 0.242479 O\n0.043386 0.461353 0.756869 O\n0.748417 0.300273 0.122099 O\n0.753812 0.260068 0.567679 O\n0.505755 0.512180 0.816649 O\n0.756910 0.198586 0.375593 O\n0.501501 0.450546 0.628073 O\n0.206436 0.288918 0.993451 O\n0.289509 0.210541 0.508551 O\n0.000956 0.052573 0.872849 O\n0.996196 0.991405 0.682932 O\n0.744281 0.238976 0.932975 O\n0.456784 0.038681 0.744139 O\n",
"nsites": 48,
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"elements": [
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"Mn",
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"B",
"O"
],
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"density": 3.2338195552756805,
"density_atomic": 0.09618483584342544,
"volume": 499.03916328491573,
"volume_molar": 6.261008512613305,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
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"energy": -369.07734364,
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"updated_at": "2021-11-28T01:37:47.156000Z",
"spacegroup": 1
},
{
"id": "mp-1213348",
"created_at": "2022-09-04T14:46:58.387919Z",
"structure_string": "Er24 Al12 Si4\n1.0\n-5.727331 5.727331 7.584625\n5.727331 -5.727331 7.584625\n5.727331 5.727331 -7.584625\nEr Al Si\n24 12 4\ndirect\n0.168569 0.668569 0.837138 Er\n0.831431 0.331431 0.162862 Er\n0.668569 0.831431 0.500000 Er\n0.331431 0.168569 0.500000 Er\n0.831126 0.698969 0.261257 Er\n0.168874 0.301031 0.738743 Er\n0.437712 0.569869 0.738743 Er\n0.698969 0.437712 0.867843 Er\n0.062288 0.801031 0.132157 Er\n0.562288 0.430131 0.261257 Er\n0.301031 0.562288 0.132157 Er\n0.937712 0.198969 0.867843 Er\n0.569869 0.831126 0.132157 Er\n0.668874 0.930131 0.867843 Er\n0.430131 0.168874 0.867843 Er\n0.331126 0.069869 0.132157 Er\n0.930131 0.062288 0.261257 Er\n0.069869 0.937712 0.738743 Er\n0.801031 0.668874 0.738743 Er\n0.198969 0.331126 0.261257 Er\n0.146590 0.646590 0.500000 Er\n0.853410 0.353410 0.500000 Er\n0.646590 0.146590 0.500000 Er\n0.353410 0.853410 0.500000 Er\n0.622249 0.122249 0.744499 Al\n0.377751 0.877751 0.255501 Al\n0.122249 0.377751 0.500000 Al\n0.877751 0.622249 0.500000 Al\n0.381727 0.881727 0.853828 Al\n0.618273 0.118273 0.146172 Al\n0.027898 0.527898 0.146172 Al\n0.881727 0.027898 0.500000 Al\n0.472102 0.618273 0.500000 Al\n0.972102 0.472102 0.853828 Al\n0.118273 0.972102 0.500000 Al\n0.527898 0.381727 0.500000 Al\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 40,
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"elements": [
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"Al",
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],
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"density": 7.4258004327862395,
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"volume": 995.1731969566655,
"volume_molar": 14.982682681630607,
"formula_full": "Er24 Al12 Si4",
"formula_reduced": "Er6Al3Si",
"formula_anonymous": "AB3C6",
"energy": -192.19887005,
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"updated_at": "2021-11-28T01:37:47.158000Z",
"spacegroup": 140
},
{
"id": "mp-756624",
"created_at": "2022-09-04T14:47:00.802770Z",
"structure_string": "Ba8 Sr4 I24\n1.0\n7.794053 0.000000 0.000000\n0.000000 8.678701 0.000000\n0.000000 0.000000 28.694510\nBa Sr I\n8 4 24\ndirect\n0.000000 0.250000 0.049513 Ba\n0.000000 0.750000 0.283854 Ba\n0.000000 0.250000 0.716146 Ba\n0.000000 0.750000 0.950487 Ba\n0.500000 0.250000 0.216146 Ba\n0.500000 0.250000 0.549513 Ba\n0.500000 0.750000 0.783854 Ba\n0.500000 0.750000 0.450487 Ba\n0.000000 0.250000 0.383442 Sr\n0.000000 0.750000 0.616558 Sr\n0.500000 0.250000 0.883442 Sr\n0.500000 0.750000 0.116558 Sr\n0.243919 0.583789 0.038949 I\n0.243919 0.083789 0.961051 I\n0.264303 0.585066 0.199661 I\n0.264303 0.085066 0.800339 I\n0.232401 0.565330 0.371554 I\n0.232401 0.065330 0.628446 I\n0.267599 0.565330 0.871554 I\n0.267599 0.065330 0.128446 I\n0.235697 0.085066 0.300339 I\n0.235697 0.585066 0.699661 I\n0.256081 0.083789 0.461051 I\n0.256081 0.583789 0.538949 I\n0.743919 0.416211 0.461051 I\n0.743919 0.916211 0.538949 I\n0.764303 0.414934 0.300339 I\n0.764303 0.914934 0.699661 I\n0.732401 0.434670 0.128446 I\n0.732401 0.934670 0.871554 I\n0.767599 0.434670 0.628446 I\n0.767599 0.934670 0.371554 I\n0.735697 0.914934 0.199661 I\n0.735697 0.414934 0.800339 I\n0.756081 0.916211 0.038949 I\n0.756081 0.416211 0.961051 I\n",
"nsites": 36,
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"elements": [
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"Sr",
"I"
],
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"density": 3.8454121369376204,
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"volume": 1940.9613787368387,
"volume_molar": 32.468729534658095,
"formula_full": "Ba8 Sr4 I24",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -130.6866772,
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"updated_at": "2021-11-28T01:37:47.160000Z",
"spacegroup": 60
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{
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{
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{
"id": "mp-761867",
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"structure_string": "Li4 Cu2 P8 O24\n1.0\n4.648261 0.000000 0.000000\n-0.392562 -9.335138 0.000000\n-0.498221 0.003195 -9.338367\nLi Cu P O\n4 2 8 24\ndirect\n0.499023 0.996601 0.999157 Li\n0.496200 0.001723 0.503431 Li\n0.501639 0.498551 0.501273 Li\n0.498589 0.504808 0.000625 Li\n0.500006 0.740101 0.269541 Cu\n0.505469 0.271233 0.748492 Cu\n0.001276 0.975359 0.752105 P\n0.994939 0.754618 0.529349 P\n0.004014 0.753714 0.974639 P\n0.998103 0.529645 0.752748 P\n0.006321 0.472277 0.245171 P\n0.995349 0.244932 0.024309 P\n0.006522 0.245109 0.472525 P\n0.994580 0.023141 0.246070 P\n0.752345 0.941118 0.316292 O\n0.236169 0.955344 0.177396 O\n0.160426 0.864762 0.864629 O\n0.841759 0.860866 0.634835 O\n0.761629 0.822505 0.041360 O\n0.238984 0.828442 0.458330 O\n0.750478 0.674665 0.445105 O\n0.245484 0.680607 0.055738 O\n0.849276 0.634669 0.861171 O\n0.141883 0.637440 0.636977 O\n0.758477 0.542568 0.171500 O\n0.255038 0.556222 0.321882 O\n0.752481 0.446862 0.674181 O\n0.243574 0.456423 0.827075 O\n0.149981 0.364473 0.135690 O\n0.870556 0.364963 0.363726 O\n0.255433 0.320833 0.557687 O\n0.752231 0.317594 0.940780 O\n0.757073 0.173482 0.540476 O\n0.237181 0.176274 0.956653 O\n0.835886 0.134895 0.134181 O\n0.149872 0.135514 0.364853 O\n0.240969 0.053176 0.679128 O\n0.760787 0.044429 0.820981 O\n",
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{
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}
]
}