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{
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"results": [
{
"id": "mp-760096",
"created_at": "2022-09-04T14:45:11.233865Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n5.467980 0.000000 0.000000\n0.000000 8.337309 0.000000\n0.000000 2.026274 8.416512\nLi Fe Si O\n6 4 4 16\ndirect\n0.845474 0.962905 0.931740 Li\n0.327613 0.549529 0.645765 Li\n0.154526 0.962905 0.431740 Li\n0.674321 0.048075 0.598905 Li\n0.672387 0.549529 0.145765 Li\n0.325679 0.048075 0.098905 Li\n0.317622 0.857064 0.797926 Fe\n0.824066 0.379649 0.622212 Fe\n0.682378 0.857064 0.297926 Fe\n0.175934 0.379649 0.122212 Fe\n0.680809 0.243423 0.993589 Si\n0.833716 0.746474 0.668003 Si\n0.319191 0.243423 0.493589 Si\n0.166284 0.746474 0.168003 Si\n0.174610 0.889197 0.997620 O\n0.386621 0.294103 0.986632 O\n0.697008 0.838813 0.792119 O\n0.117480 0.695543 0.715428 O\n0.782818 0.223849 0.818771 O\n0.681876 0.580643 0.645738 O\n0.825390 0.889197 0.497620 O\n0.160264 0.380916 0.561069 O\n0.307125 0.055201 0.602149 O\n0.613379 0.294103 0.486632 O\n0.302992 0.838813 0.292119 O\n0.882520 0.695543 0.215428 O\n0.217182 0.223849 0.318771 O\n0.318124 0.580643 0.145738 O\n0.839736 0.380916 0.061069 O\n0.692875 0.055201 0.102149 O\n",
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"elements": [
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],
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"volume": 383.6939594730404,
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"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
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"updated_at": "2021-11-28T01:36:52.255000Z",
"spacegroup": 7
},
{
"id": "mp-17183",
"created_at": "2022-09-04T14:44:48.908482Z",
"structure_string": "Na8 Be4 Si4 O16\n1.0\n5.014435 0.000000 0.000000\n0.000000 7.084185 0.000000\n0.000000 0.014934 10.032877\nNa Be Si O\n8 4 4 16\ndirect\n0.291934 0.001665 0.609706 Na\n0.818467 0.265271 0.640968 Na\n0.318467 0.734729 0.859032 Na\n0.181533 0.734729 0.359032 Na\n0.681533 0.265271 0.140968 Na\n0.791934 0.998335 0.890294 Na\n0.208066 0.001665 0.109706 Na\n0.708066 0.998335 0.390294 Na\n0.658304 0.498853 0.412037 Be\n0.158304 0.501147 0.087963 Be\n0.341696 0.501147 0.587963 Be\n0.841696 0.498853 0.912037 Be\n0.656149 0.721245 0.157347 Si\n0.843851 0.721245 0.657347 Si\n0.343851 0.278755 0.842653 Si\n0.156149 0.278755 0.342653 Si\n0.665184 0.562930 0.573722 O\n0.660731 0.315793 0.880561 O\n0.160731 0.684207 0.619439 O\n0.339269 0.684207 0.119439 O\n0.839269 0.315793 0.380561 O\n0.734882 0.939281 0.124530 O\n0.165184 0.437070 0.926278 O\n0.334816 0.437070 0.426278 O\n0.834816 0.562930 0.073722 O\n0.794459 0.680698 0.818001 O\n0.294459 0.319302 0.681999 O\n0.205541 0.319302 0.181999 O\n0.265118 0.060719 0.875470 O\n0.234882 0.060719 0.375470 O\n0.765118 0.939281 0.624530 O\n0.705541 0.680698 0.318001 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Na-O-Si",
"density": 2.741006262952041,
"density_atomic": 0.08978681997308505,
"volume": 356.39974786491473,
"volume_molar": 6.707154526471956,
"formula_full": "Na8 Be4 Si4 O16",
"formula_reduced": "Na2BeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -216.38231301,
"energy_per_atom": -6.7619472815625,
"energy_above_hull": null,
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"energy_uncorrected": -205.39031301,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:43.997000Z",
"spacegroup": 14
},
{
"id": "mp-771039",
"created_at": "2022-09-04T14:45:17.342843Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n0.079249 -0.028384 5.128739\n8.706636 0.131441 0.163654\n0.100112 6.700134 -0.037093\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.746158 0.088274 0.240752 Na\n0.752641 0.750563 0.499431 Na\n0.225542 0.281086 0.033534 Li\n0.229313 0.274772 0.468204 Li\n0.777003 0.716318 0.958271 Li\n0.248552 0.906693 0.789533 Li\n0.229452 0.650969 0.238650 Mn\n0.783335 0.349726 0.747814 Mn\n0.723017 0.418241 0.241121 P\n0.294092 0.582660 0.749015 P\n0.719169 0.036517 0.764309 C\n0.261671 0.958145 0.253699 C\n0.277480 0.107372 0.256206 O\n0.965193 0.066070 0.762145 O\n0.544533 0.148975 0.747739 O\n0.826215 0.321370 0.065732 O\n0.835603 0.334368 0.432854 O\n0.416487 0.419668 0.243846 O\n0.194402 0.415586 0.759779 O\n0.809904 0.586783 0.222989 O\n0.597906 0.572133 0.768093 O\n0.211444 0.669804 0.553207 O\n0.180573 0.684103 0.918911 O\n0.471656 0.870379 0.249682 O\n0.038054 0.893296 0.251689 O\n0.640604 0.896129 0.782794 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.740949407745161,
"density_atomic": 0.08694959872451935,
"volume": 299.02380668110123,
"volume_molar": 6.926013286248539,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.38051496,
"energy_per_atom": -7.28386596,
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"band_gap": 3.4761,
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"updated_at": "2021-11-28T01:36:57.677000Z",
"spacegroup": 1
},
{
"id": "mp-1111536",
"created_at": "2022-09-04T14:39:29.634508Z",
"structure_string": "Na2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.123546 5.123546\n5.123546 0.000000 5.123546\n5.123546 5.123546 0.000000\nNa Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740997 0.259003 0.259003 Cl\n0.259003 0.259003 0.740997 Cl\n0.259003 0.740997 0.740997 Cl\n0.259003 0.740997 0.259003 Cl\n0.740997 0.259003 0.740997 Cl\n0.740997 0.740997 0.259003 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cu-Na-Sb",
"density": 2.740902670059355,
"density_atomic": 0.03717560843725323,
"volume": 268.9935799404192,
"volume_molar": 16.199172019375165,
"formula_full": "Na2 Cu1 Sb1 Cl6",
"formula_reduced": "Na2CuSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.68576877,
"energy_per_atom": -3.5685768770000004,
"energy_above_hull": null,
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"energy_uncorrected": -32.00176877,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.903000Z",
"spacegroup": 225
},
{
"id": "mp-542613",
"created_at": "2022-09-04T14:41:31.526600Z",
"structure_string": "Ge6 S12\n1.0\n0.000000 5.908682 11.450234\n3.674212 0.000000 11.450234\n3.674212 5.908682 0.000000\nGe S\n6 12\ndirect\n0.989505 0.736269 0.267406 Ge\n0.005011 0.994989 0.994989 Ge\n0.255011 0.244989 0.244989 Ge\n0.006820 0.267406 0.736269 Ge\n0.982594 0.243180 0.260495 Ge\n0.513731 0.260495 0.243180 Ge\n0.668724 0.286436 0.015504 S\n0.645781 0.096183 0.483544 S\n0.963564 0.581276 0.220664 S\n0.322662 0.030498 0.081785 S\n0.774492 0.483544 0.096183 S\n0.219502 0.927338 0.684945 S\n0.234496 0.220664 0.581276 S\n0.029336 0.015504 0.286436 S\n0.565055 0.081785 0.030498 S\n0.766456 0.475508 0.604219 S\n0.153817 0.604219 0.475508 S\n0.168215 0.684945 0.927338 S\n",
"nsites": 18,
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"elements": [
"Ge",
"S"
],
"chemical_system": "Ge-S",
"density": 2.740892537717324,
"density_atomic": 0.03620539740265732,
"volume": 497.16344222971793,
"volume_molar": 16.63326794351939,
"formula_full": "Ge6 S12",
"formula_reduced": "GeS2",
"formula_anonymous": "AB2",
"energy": -89.26569931,
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"updated_at": "2021-11-28T01:35:22.931000Z",
"spacegroup": 43
},
{
"id": "mp-1021392",
"created_at": "2022-09-04T14:45:00.597143Z",
"structure_string": "Mg12 Sn2 C2\n1.0\n4.585308 0.000000 0.000000\n0.000000 5.933397 0.000000\n0.000000 0.000000 12.316691\nMg Sn C\n12 2 2\ndirect\n0.000000 0.274898 0.102041 Mg\n0.000000 0.725102 0.102041 Mg\n0.000000 0.000000 0.325082 Mg\n0.500000 0.754155 0.436532 Mg\n0.500000 0.245845 0.436532 Mg\n0.500000 0.000000 0.177639 Mg\n0.000000 0.774898 0.602041 Mg\n0.000000 0.225102 0.602041 Mg\n0.000000 0.500000 0.825082 Mg\n0.500000 0.254155 0.936532 Mg\n0.500000 0.745845 0.936532 Mg\n0.500000 0.500000 0.677639 Mg\n0.000000 0.500000 0.347563 Sn\n0.000000 0.000000 0.847563 Sn\n0.500000 0.500000 0.072571 C\n0.500000 0.000000 0.572571 C\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.740866536096446,
"density_atomic": 0.04774787144766006,
"volume": 335.09347149723254,
"volume_molar": 12.61237533195864,
"formula_full": "Mg12 Sn2 C2",
"formula_reduced": "Mg6SnC",
"formula_anonymous": "ABC6",
"energy": -39.68491914,
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"updated_at": "2021-11-28T01:36:47.027000Z",
"spacegroup": 38
},
{
"id": "mp-754580",
"created_at": "2022-09-04T14:40:11.332059Z",
"structure_string": "Li5 Mn1 O5\n1.0\n2.062702 4.625532 0.000000\n-2.062702 4.625532 0.000000\n0.000000 1.734506 5.386204\nLi Mn O\n5 1 5\ndirect\n0.679097 0.695037 0.139848 Li\n0.689613 0.712893 0.663850 Li\n0.287107 0.310387 0.336150 Li\n0.304963 0.320903 0.860152 Li\n0.007338 0.992662 0.500000 Li\n0.933610 0.066390 0.000000 Mn\n0.152291 0.126278 0.161159 O\n0.516482 0.483518 0.000000 O\n0.140514 0.172038 0.686172 O\n0.827962 0.859486 0.313828 O\n0.873722 0.847709 0.838841 O\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.10702413142517028,
"volume": 102.78055849199804,
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"formula_full": "Li5 Mn1 O5",
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"energy": -64.97152815999999,
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"updated_at": "2021-11-28T01:34:56.032000Z",
"spacegroup": 5
},
{
"id": "mp-24072",
"created_at": "2022-09-04T14:42:07.096966Z",
"structure_string": "Ag4 H20 S8 O36\n1.0\n13.307175 0.000000 0.000000\n0.000000 7.410146 0.000000\n0.000000 2.521529 7.890083\nAg H S O\n4 20 8 36\ndirect\n0.038429 0.896627 0.278475 Ag\n0.538429 0.103373 0.221525 Ag\n0.961571 0.103373 0.721525 Ag\n0.461571 0.896627 0.778475 Ag\n0.772494 0.312520 0.454848 H\n0.272494 0.687480 0.045152 H\n0.227506 0.687480 0.545152 H\n0.727506 0.312520 0.954848 H\n0.701382 0.454353 0.295455 H\n0.201382 0.545647 0.204545 H\n0.298618 0.545647 0.704545 H\n0.798618 0.454353 0.795455 H\n0.828618 0.466190 0.282901 H\n0.328618 0.533810 0.217099 H\n0.171382 0.533810 0.717099 H\n0.671382 0.466190 0.782901 H\n0.778821 0.859037 0.454331 H\n0.278821 0.140963 0.045669 H\n0.221179 0.140963 0.545669 H\n0.721179 0.859037 0.954331 H\n0.067950 0.364773 0.022911 H\n0.567950 0.635227 0.477089 H\n0.932050 0.635227 0.977089 H\n0.432050 0.364773 0.522911 H\n0.694614 0.993654 0.611579 S\n0.194614 0.006346 0.888421 S\n0.305386 0.006346 0.388421 S\n0.805386 0.993654 0.111579 S\n0.019570 0.396271 0.265085 S\n0.519570 0.603729 0.234915 S\n0.980430 0.603729 0.734915 S\n0.480430 0.396271 0.765085 S\n0.767698 0.441804 0.360791 O\n0.267698 0.558196 0.139209 O\n0.232302 0.558196 0.639209 O\n0.732302 0.441804 0.860791 O\n0.741815 0.819453 0.568011 O\n0.241815 0.180547 0.931989 O\n0.258185 0.180547 0.431989 O\n0.758185 0.819453 0.068011 O\n0.777087 0.132161 0.603219 O\n0.277087 0.867839 0.896781 O\n0.222913 0.867839 0.396781 O\n0.722913 0.132161 0.103219 O\n0.614047 0.075782 0.492505 O\n0.114047 0.924218 0.007495 O\n0.385953 0.924218 0.507495 O\n0.885953 0.075782 0.992505 O\n0.656385 0.910433 0.785648 O\n0.156385 0.089567 0.714352 O\n0.343615 0.089567 0.214352 O\n0.843615 0.910433 0.285648 O\n0.066457 0.285340 0.147074 O\n0.566457 0.714660 0.352926 O\n0.933543 0.714660 0.852926 O\n0.433543 0.285340 0.647074 O\n0.095596 0.531701 0.286588 O\n0.595596 0.468299 0.213412 O\n0.904404 0.468299 0.713412 O\n0.404404 0.531701 0.786588 O\n0.929636 0.500018 0.173422 O\n0.429636 0.499982 0.326578 O\n0.070364 0.499982 0.826578 O\n0.570364 0.500018 0.673422 O\n0.992234 0.249119 0.418471 O\n0.492234 0.750881 0.081529 O\n0.007766 0.750881 0.581529 O\n0.507766 0.249119 0.918471 O\n",
"nsites": 68,
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"volume": 778.0261691977662,
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"formula_full": "Ag4 H20 S8 O36",
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"energy": -389.00668043,
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"updated_at": "2021-11-28T01:35:35.092000Z",
"spacegroup": 14
},
{
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},
{
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"structure_string": "K2 Zn2 B6 O12\n1.0\n6.851225 0.000000 0.000000\n2.466347 6.547099 0.000000\n2.117425 2.647109 6.292807\nK Zn B O\n2 2 6 12\ndirect\n0.743473 0.204221 0.420528 K\n0.256527 0.795779 0.579472 K\n0.325365 0.147974 0.872362 Zn\n0.674635 0.852026 0.127638 Zn\n0.244383 0.319547 0.433561 B\n0.755617 0.680453 0.566439 B\n0.297199 0.682027 0.167257 B\n0.702801 0.317973 0.832743 B\n0.096740 0.493946 0.094556 B\n0.903260 0.506054 0.905444 B\n0.138610 0.416757 0.917382 O\n0.861390 0.583243 0.082618 O\n0.279164 0.149681 0.619105 O\n0.720836 0.850319 0.380895 O\n0.371838 0.858714 0.118719 O\n0.628162 0.141286 0.881281 O\n0.802470 0.329303 0.966804 O\n0.197530 0.670697 0.033196 O\n0.138908 0.313615 0.298055 O\n0.861092 0.686385 0.701945 O\n0.323282 0.506649 0.365952 O\n0.676718 0.493351 0.634048 O\n",
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{
"id": "mp-695286",
"created_at": "2022-09-04T14:44:25.877709Z",
"structure_string": "Li11 Sc7 Ti1 P12 O48\n1.0\n9.498726 0.000000 0.000000\n-1.068422 -9.897947 0.000000\n-0.445730 0.041334 -10.173030\nLi Sc Ti P O\n11 7 1 12 48\ndirect\n0.219394 0.269608 0.751262 Li\n0.936460 0.177793 0.836965 Li\n0.349164 0.650663 0.692019 Li\n0.640573 0.696927 0.746710 Li\n0.242373 0.431302 0.541223 Li\n0.634468 0.609365 0.519578 Li\n0.332708 0.250680 0.254860 Li\n0.693922 0.205767 0.335793 Li\n0.744271 0.765928 0.215620 Li\n0.188176 0.780640 0.135279 Li\n0.763083 0.151724 0.048752 Li\n0.981661 0.639622 0.749230 Sc\n0.518328 0.412875 0.779934 Sc\n0.575120 0.056013 0.758869 Sc\n0.449158 0.959200 0.254356 Sc\n0.593595 0.514104 0.251302 Sc\n0.015718 0.085907 0.284928 Sc\n0.989529 0.417366 0.260223 Sc\n0.200387 0.946409 0.744776 Ti\n0.503336 0.749407 0.001302 P\n0.792983 0.873890 0.921242 P\n0.244054 0.534993 0.976314 P\n0.757310 0.353914 0.587754 P\n0.327920 0.133784 0.492739 P\n0.949825 0.255871 0.544183 P\n0.008969 0.835516 0.495232 P\n0.700993 0.908476 0.519526 P\n0.265751 0.646969 0.374659 P\n0.759510 0.411268 0.004460 P\n0.191853 0.088113 0.029340 P\n0.421331 0.149690 0.992829 P\n0.572582 0.122737 0.947101 O\n0.387809 0.276574 0.912067 O\n0.845026 0.307232 0.948030 O\n0.118241 0.062440 0.887658 O\n0.615688 0.828075 0.900630 O\n0.401514 0.664720 0.901556 O\n0.381041 0.990578 0.816299 O\n0.694161 0.498153 0.898297 O\n0.846334 0.771341 0.825704 O\n0.160107 0.774163 0.778210 O\n0.156399 0.496425 0.827243 O\n0.794933 0.018196 0.866360 O\n0.522780 0.553029 0.665435 O\n0.332659 0.004841 0.577750 O\n0.646186 0.276592 0.683531 O\n0.329391 0.258132 0.582836 O\n0.267981 0.462820 0.737231 O\n0.708467 0.032120 0.608399 O\n0.827116 0.482011 0.659678 O\n0.026355 0.236181 0.676236 O\n0.611078 0.794880 0.582699 O\n0.256929 0.658296 0.521308 O\n0.971414 0.696896 0.566851 O\n0.054628 0.942442 0.608272 O\n0.032571 0.367819 0.458757 O\n0.914128 0.130639 0.456213 O\n0.688549 0.375371 0.449675 O\n0.449513 0.140368 0.395186 O\n0.838672 0.871563 0.459318 O\n0.132809 0.588318 0.295519 O\n0.195680 0.127615 0.390717 O\n0.832874 0.542257 0.228716 O\n0.325149 0.778621 0.305894 O\n0.649039 0.663959 0.349702 O\n0.368544 0.521001 0.376662 O\n0.632057 0.979907 0.386043 O\n0.158300 0.970599 0.128308 O\n0.883216 0.509858 0.093583 O\n0.151963 0.214021 0.101828 O\n0.901527 0.225091 0.221150 O\n0.373134 0.449170 0.247238 O\n0.665727 0.948572 0.248453 O\n0.652001 0.361825 0.106213 O\n0.450241 0.145558 0.147331 O\n0.841301 0.866798 0.063178 O\n0.142726 0.629454 0.024008 O\n0.586983 0.664108 0.091854 O\n0.429155 0.855847 0.071814 O\n",
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"formula_full": "Li11 Sc7 Ti1 P12 O48",
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{
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]
}