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{
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"results": [
{
"id": "mp-1446650",
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"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
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{
"id": "mp-866657",
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"structure_string": "Dy2 Ag2 H4 C4 S2 O18\n1.0\n3.478613 6.911177 0.000000\n-3.478613 6.911177 0.000000\n0.000000 4.138563 8.089697\nDy Ag H C S O\n2 2 4 4 2 18\ndirect\n0.757212 0.757212 0.268235 Dy\n0.242788 0.242788 0.731765 Dy\n0.913318 0.913318 0.668664 Ag\n0.086682 0.086682 0.331336 Ag\n0.585223 0.585223 0.146371 H\n0.414777 0.414777 0.853629 H\n0.698821 0.698821 0.988618 H\n0.301179 0.301179 0.011382 H\n0.983063 0.983063 0.930451 C\n0.016937 0.016937 0.069549 C\n0.390889 0.609111 0.500000 C\n0.609111 0.390889 0.500000 C\n0.666216 0.666216 0.716045 S\n0.333784 0.333784 0.283955 S\n0.664623 0.664623 0.108996 O\n0.335377 0.335377 0.891004 O\n0.551951 0.551951 0.752438 O\n0.448049 0.448049 0.247562 O\n0.520243 0.865706 0.790054 O\n0.134294 0.479757 0.209946 O\n0.479757 0.134294 0.209946 O\n0.865706 0.520243 0.790054 O\n0.739353 0.739353 0.533233 O\n0.260647 0.260647 0.466767 O\n0.399834 0.782218 0.417863 O\n0.217782 0.600166 0.582137 O\n0.600166 0.217782 0.582137 O\n0.782218 0.399834 0.417863 O\n0.057429 0.057429 0.782634 O\n0.942571 0.942571 0.217366 O\n0.881839 0.881839 0.973235 O\n0.118161 0.118161 0.026765 O\n",
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],
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"formula_full": "Dy2 Ag2 H4 C4 S2 O18",
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"spacegroup": 12
},
{
"id": "mp-720721",
"created_at": "2022-09-04T14:45:52.707346Z",
"structure_string": "Si4 H72 C16 N32 O16 F24\n1.0\n9.343024 0.000000 0.000000\n0.000000 9.343024 0.000000\n0.000000 0.000000 17.990728\nSi H C N O F\n4 72 16 32 16 24\ndirect\n0.678393 0.321607 0.750000 Si\n0.321607 0.678393 0.250000 Si\n0.821607 0.821607 0.500000 Si\n0.178393 0.178393 0.000000 Si\n0.664444 0.335556 0.250000 H\n0.335556 0.664444 0.750000 H\n0.835556 0.835556 0.000000 H\n0.164444 0.164444 0.500000 H\n0.917522 0.082478 0.250000 H\n0.082478 0.917522 0.750000 H\n0.582478 0.582478 0.000000 H\n0.417522 0.417522 0.500000 H\n0.845124 0.423559 0.586127 H\n0.154876 0.576442 0.086127 H\n0.923558 0.654876 0.336127 H\n0.076441 0.345124 0.836127 H\n0.576442 0.154876 0.913873 H\n0.423559 0.845124 0.413873 H\n0.654876 0.923558 0.663873 H\n0.345124 0.076441 0.163873 H\n0.922427 0.473929 0.502793 H\n0.077573 0.526071 0.002793 H\n0.973929 0.577573 0.252793 H\n0.026071 0.422427 0.752793 H\n0.526071 0.077573 0.997207 H\n0.473929 0.922427 0.497207 H\n0.577573 0.973929 0.747207 H\n0.422427 0.026071 0.247207 H\n0.888915 0.199975 0.636251 H\n0.111085 0.800025 0.136251 H\n0.699975 0.611085 0.386251 H\n0.300025 0.388915 0.886251 H\n0.800025 0.111085 0.863749 H\n0.199975 0.888915 0.363749 H\n0.611085 0.699975 0.613749 H\n0.388915 0.300025 0.113749 H\n0.014259 0.085429 0.595517 H\n0.985741 0.914571 0.095517 H\n0.585429 0.485741 0.345517 H\n0.414571 0.514259 0.845517 H\n0.914571 0.985741 0.904483 H\n0.085429 0.014259 0.404483 H\n0.485741 0.585429 0.654483 H\n0.514259 0.414571 0.154483 H\n0.706621 0.099923 0.436093 H\n0.293379 0.900077 0.936093 H\n0.599923 0.793379 0.186093 H\n0.400077 0.206621 0.686093 H\n0.900077 0.293379 0.063907 H\n0.099923 0.706621 0.563907 H\n0.793379 0.599923 0.813907 H\n0.206621 0.400077 0.313907 H\n0.614729 0.197109 0.366850 H\n0.385271 0.802891 0.866850 H\n0.697109 0.885271 0.116850 H\n0.302891 0.114729 0.616850 H\n0.802891 0.385271 0.133150 H\n0.197109 0.614729 0.633150 H\n0.885271 0.697109 0.883150 H\n0.114729 0.302891 0.383150 H\n0.661292 0.154007 0.560745 H\n0.338708 0.845993 0.060745 H\n0.654007 0.838708 0.310745 H\n0.345993 0.161292 0.810745 H\n0.845993 0.338708 0.939255 H\n0.154007 0.661292 0.439255 H\n0.838708 0.654007 0.689255 H\n0.161292 0.345993 0.189255 H\n0.548597 0.294634 0.585271 H\n0.451403 0.705366 0.085271 H\n0.794634 0.951403 0.335271 H\n0.205366 0.048597 0.835271 H\n0.705366 0.451403 0.914729 H\n0.294634 0.548597 0.414729 H\n0.951403 0.794634 0.664729 H\n0.048597 0.205366 0.164729 H\n0.985570 0.277390 0.541910 C\n0.014430 0.722610 0.041910 C\n0.777390 0.514430 0.291910 C\n0.222610 0.485570 0.791910 C\n0.722610 0.014430 0.958090 C\n0.277390 0.985570 0.458090 C\n0.514430 0.777390 0.708090 C\n0.485570 0.222610 0.208090 C\n0.567834 0.256933 0.472734 C\n0.432166 0.743067 0.972734 C\n0.756933 0.932166 0.222734 C\n0.243067 0.067834 0.722734 C\n0.743067 0.432166 0.027266 C\n0.256933 0.567834 0.527266 C\n0.932166 0.756933 0.777266 C\n0.067834 0.243067 0.277266 C\n0.907170 0.397596 0.541904 N\n0.092830 0.602404 0.041904 N\n0.897596 0.592830 0.291904 N\n0.102404 0.407170 0.791904 N\n0.602404 0.092830 0.958096 N\n0.397596 0.907170 0.458096 N\n0.592830 0.897596 0.708096 N\n0.407170 0.102404 0.208096 N\n0.966334 0.183149 0.596805 N\n0.033666 0.816851 0.096805 N\n0.683149 0.533666 0.346805 N\n0.316851 0.466334 0.846805 N\n0.816851 0.033666 0.903195 N\n0.183149 0.966334 0.403195 N\n0.533666 0.683149 0.653195 N\n0.466334 0.316851 0.153195 N\n0.636539 0.178870 0.421584 N\n0.363461 0.821130 0.921584 N\n0.678870 0.863461 0.171584 N\n0.321130 0.136539 0.671584 N\n0.821130 0.363461 0.078416 N\n0.178870 0.636539 0.578416 N\n0.863461 0.678870 0.828416 N\n0.136539 0.321130 0.328416 N\n0.590442 0.230708 0.545009 N\n0.409558 0.769292 0.045009 N\n0.730708 0.909558 0.295009 N\n0.269292 0.090442 0.795009 N\n0.769292 0.409558 0.954991 N\n0.230708 0.590442 0.454991 N\n0.909558 0.730708 0.704991 N\n0.090442 0.269292 0.204991 N\n0.077614 0.257333 0.488910 O\n0.922386 0.742667 0.988910 O\n0.757333 0.422386 0.238910 O\n0.242667 0.577614 0.738910 O\n0.742667 0.922386 0.011090 O\n0.257333 0.077614 0.511090 O\n0.422386 0.757333 0.761090 O\n0.577614 0.242667 0.261090 O\n0.480611 0.355885 0.450901 O\n0.519389 0.644115 0.950901 O\n0.855885 0.019389 0.200901 O\n0.144115 0.980611 0.700901 O\n0.644115 0.519389 0.049099 O\n0.355885 0.480611 0.549099 O\n0.019389 0.855885 0.799099 O\n0.980611 0.144115 0.299099 O\n0.535153 0.362526 0.693266 F\n0.464847 0.637474 0.193266 F\n0.862526 0.964847 0.443266 F\n0.137474 0.035153 0.943266 F\n0.637474 0.464847 0.806734 F\n0.362526 0.535153 0.306734 F\n0.964847 0.862526 0.556734 F\n0.035153 0.137474 0.056734 F\n0.789498 0.431630 0.697920 F\n0.210502 0.568370 0.197920 F\n0.931630 0.710502 0.447920 F\n0.068370 0.289498 0.947920 F\n0.568370 0.210502 0.802080 F\n0.431630 0.789498 0.302080 F\n0.710502 0.931630 0.552080 F\n0.289498 0.068370 0.052080 F\n0.721015 0.180689 0.692989 F\n0.278985 0.819311 0.192989 F\n0.680689 0.778985 0.442989 F\n0.319311 0.221015 0.942989 F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
"nsites": 164,
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"elements": [
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],
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"formula_full": "Si4 H72 C16 N32 O16 F24",
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},
{
"id": "mp-1233007",
"created_at": "2022-09-04T14:45:56.790569Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.312818 3.227889 -3.705869\n-5.313029 3.228272 3.705242\n0.340701 0.000002 7.937749\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.958856 0.040801 0.985678 Ba\n0.276080 0.723322 0.207517 Li\n0.995134 0.004459 0.491668 Al\n0.495684 0.012796 0.485469 Al\n0.986766 0.503899 0.485489 Al\n0.267460 0.732282 0.836143 P\n0.719556 0.279989 0.129223 P\n0.401243 0.598271 0.597350 H\n0.665525 0.334044 0.623131 H\n0.344250 0.655625 0.060701 O\n0.652825 0.346705 0.906473 O\n0.127249 0.872460 0.749824 O\n0.862987 0.136641 0.228891 O\n0.103508 0.505370 0.754358 O\n0.494323 0.896191 0.754328 O\n0.490729 0.109794 0.214956 O\n0.889732 0.508815 0.214970 O\n0.318263 0.681277 0.478681 O\n0.673847 0.325726 0.507380 O\n0.781542 0.981333 0.584701 O\n0.018264 0.218063 0.584727 O\n0.968382 0.793760 0.389890 O\n0.205779 0.031127 0.389881 O\n",
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],
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"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
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},
{
"id": "mp-851118",
"created_at": "2022-09-04T14:45:55.154524Z",
"structure_string": "K2 Na4 Li2 Zr4 Si24 O60\n1.0\n5.141790 -9.025529 0.000000\n5.141790 9.025529 0.000000\n0.000000 0.000000 14.662363\nK Na Li Zr Si O\n2 4 2 4 24 60\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.187516 0.840297 0.000000 Na\n0.159703 0.812484 0.500000 Na\n0.812484 0.159703 0.000000 Na\n0.840297 0.187516 0.500000 Na\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.168900 0.831100 0.250000 Zr\n0.168900 0.831100 0.750000 Zr\n0.831100 0.168900 0.250000 Zr\n0.831100 0.168900 0.750000 Zr\n0.844013 0.619644 0.391393 Si\n0.844013 0.619644 0.608607 Si\n0.854587 0.730329 0.107681 Si\n0.854587 0.730329 0.892319 Si\n0.271624 0.622209 0.109371 Si\n0.271624 0.622209 0.890629 Si\n0.377791 0.728376 0.390629 Si\n0.377791 0.728376 0.609371 Si\n0.269671 0.145413 0.392319 Si\n0.269671 0.145413 0.607681 Si\n0.619644 0.844013 0.108607 Si\n0.619644 0.844013 0.891393 Si\n0.380356 0.155987 0.108607 Si\n0.380356 0.155987 0.891393 Si\n0.730329 0.854587 0.607681 Si\n0.730329 0.854587 0.392319 Si\n0.622209 0.271624 0.390629 Si\n0.622209 0.271624 0.609371 Si\n0.728376 0.377791 0.890629 Si\n0.728376 0.377791 0.109371 Si\n0.145413 0.269671 0.107681 Si\n0.145413 0.269671 0.892319 Si\n0.155987 0.380356 0.391393 Si\n0.155987 0.380356 0.608607 Si\n0.782572 0.552343 0.130223 O\n0.782572 0.552343 0.869777 O\n0.759646 0.715540 0.377015 O\n0.759646 0.715540 0.622985 O\n0.887675 0.626587 0.500000 O\n0.912344 0.760871 0.000000 O\n0.997307 0.683770 0.336752 O\n0.997307 0.683770 0.663248 O\n0.175725 0.681494 0.160557 O\n0.175725 0.681494 0.839443 O\n0.285201 0.550710 0.362083 O\n0.285201 0.550710 0.637917 O\n0.993228 0.836094 0.172459 O\n0.993228 0.836094 0.827541 O\n0.257764 0.648075 0.000000 O\n0.351925 0.742236 0.500000 O\n0.163906 0.006772 0.327541 O\n0.163906 0.006772 0.672459 O\n0.449290 0.714799 0.137917 O\n0.449290 0.714799 0.862083 O\n0.318506 0.824275 0.660557 O\n0.318506 0.824275 0.339443 O\n0.316230 0.002693 0.163248 O\n0.316230 0.002693 0.836752 O\n0.239129 0.087656 0.500000 O\n0.552343 0.782572 0.369777 O\n0.552343 0.782572 0.630223 O\n0.373413 0.112325 0.000000 O\n0.284460 0.240354 0.122985 O\n0.284460 0.240354 0.877015 O\n0.715540 0.759646 0.122985 O\n0.715540 0.759646 0.877015 O\n0.626587 0.887675 0.000000 O\n0.447657 0.217428 0.369777 O\n0.447657 0.217428 0.630223 O\n0.760871 0.912344 0.500000 O\n0.683770 0.997307 0.163248 O\n0.683770 0.997307 0.836752 O\n0.681494 0.175725 0.339443 O\n0.681494 0.175725 0.660557 O\n0.550710 0.285201 0.137917 O\n0.550710 0.285201 0.862083 O\n0.836094 0.993228 0.327541 O\n0.836094 0.993228 0.672459 O\n0.648075 0.257764 0.500000 O\n0.742236 0.351925 0.000000 O\n0.006772 0.163906 0.172459 O\n0.006772 0.163906 0.827541 O\n0.714799 0.449290 0.362083 O\n0.714799 0.449290 0.637917 O\n0.824275 0.318506 0.160557 O\n0.824275 0.318506 0.839443 O\n0.002693 0.316230 0.336752 O\n0.002693 0.316230 0.663248 O\n0.087656 0.239129 0.000000 O\n0.112325 0.373413 0.500000 O\n0.240354 0.284460 0.377015 O\n0.240354 0.284460 0.622985 O\n0.217428 0.447657 0.130223 O\n0.217428 0.447657 0.869777 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "K-Li-Na-O-Si-Zr",
"density": 2.663617487042451,
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"volume": 1360.8835491257025,
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"formula_full": "K2 Na4 Li2 Zr4 Si24 O60",
"formula_reduced": "KNa2LiZr2(Si2O5)6",
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"structure_string": "Na2 Sr6 Gd2 P6 O24 F2\n1.0\n4.843717 -8.389564 0.000000\n4.843717 8.389564 0.000000\n0.000000 0.000000 7.206726\nNa Sr Gd P O F\n2 6 2 6 24 2\ndirect\n0.666667 0.333333 0.984628 Na\n0.333333 0.666667 0.015372 Na\n0.980875 0.240425 0.761881 Sr\n0.259550 0.019125 0.761881 Sr\n0.759575 0.740450 0.761881 Sr\n0.019125 0.759575 0.238119 Sr\n0.740450 0.980875 0.238119 Sr\n0.240425 0.259550 0.238119 Sr\n0.666667 0.333333 0.482600 Gd\n0.333333 0.666667 0.517400 Gd\n0.966855 0.374323 0.261162 P\n0.407467 0.033145 0.261162 P\n0.625677 0.592533 0.261162 P\n0.033145 0.625677 0.738838 P\n0.592533 0.966855 0.738838 P\n0.374323 0.407467 0.738838 P\n0.147566 0.497794 0.280892 O\n0.350227 0.852434 0.280892 O\n0.502206 0.649773 0.280892 O\n0.852434 0.502206 0.719108 O\n0.649773 0.147566 0.719108 O\n0.497794 0.350227 0.719108 O\n0.869047 0.460074 0.232700 O\n0.591027 0.130953 0.232700 O\n0.539926 0.408973 0.232700 O\n0.130953 0.539926 0.767300 O\n0.408973 0.869047 0.767300 O\n0.460074 0.591027 0.767300 O\n0.944522 0.260174 0.099127 O\n0.315652 0.055478 0.099127 O\n0.739826 0.684348 0.099127 O\n0.055478 0.739826 0.900873 O\n0.684348 0.944522 0.900873 O\n0.260174 0.315652 0.900873 O\n0.894880 0.271050 0.439867 O\n0.376169 0.105120 0.439867 O\n0.728950 0.623831 0.439867 O\n0.105120 0.728950 0.560133 O\n0.623831 0.894880 0.560133 O\n0.271050 0.376169 0.560133 O\n0.000000 0.000000 0.737390 F\n0.000000 0.000000 0.262610 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"Sr",
"Gd",
"P",
"O",
"F"
],
"chemical_system": "F-Gd-Na-O-P-Sr",
"density": 4.235655821134723,
"density_atomic": 0.0717072606220123,
"volume": 585.714746814733,
"volume_molar": 8.3982301203002,
"formula_full": "Na2 Sr6 Gd2 P6 O24 F2",
"formula_reduced": "NaSr3GdP3O12F",
"formula_anonymous": "ABCD3E3F12",
"energy": -337.06642673,
"energy_per_atom": -8.025391112619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.65442673,
"band_gap": 3.3081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0011752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.431000Z",
"spacegroup": 147
},
{
"id": "mp-777388",
"created_at": "2022-09-04T14:46:04.471956Z",
"structure_string": "Li2 V2 Fe2 P4 O16 F4\n1.0\n5.156975 0.015113 0.037720\n2.405853 2.521943 6.583961\n-1.346285 -8.109254 6.492070\nLi V Fe P O F\n2 2 2 4 16 4\ndirect\n0.553688 0.370274 0.804512 Li\n0.053747 0.870302 0.304499 Li\n0.501336 0.496691 0.498597 V\n0.001408 0.996604 0.998563 V\n0.004002 0.502659 0.002378 Fe\n0.504098 0.002778 0.502324 Fe\n0.996323 0.437654 0.320623 P\n0.496373 0.937618 0.820600 P\n0.997789 0.563720 0.678205 P\n0.497826 0.063712 0.178183 P\n0.743226 0.519342 0.389087 O\n0.243257 0.019337 0.889057 O\n0.643923 0.712963 0.888870 O\n0.143977 0.212993 0.388862 O\n0.868304 0.494241 0.170550 O\n0.368428 0.994220 0.670525 O\n0.781297 0.461210 0.664502 O\n0.281400 0.961155 0.164478 O\n0.187889 0.556325 0.345697 O\n0.687930 0.056285 0.845699 O\n0.143722 0.507075 0.828424 O\n0.643735 0.007109 0.328406 O\n0.364911 0.287113 0.103941 O\n0.864919 0.787113 0.603946 O\n0.256463 0.468083 0.617083 O\n0.756539 0.968111 0.117081 O\n0.846865 0.290425 0.966377 F\n0.346887 0.790461 0.466380 F\n0.147352 0.713056 0.028975 F\n0.647419 0.213135 0.529003 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.162568942943041,
"density_atomic": 0.08361401737486358,
"volume": 358.7915153687943,
"volume_molar": 7.20231003014861,
"formula_full": "Li2 V2 Fe2 P4 O16 F4",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -226.08257946,
"energy_per_atom": -7.536085982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.33057946,
"band_gap": 1.7351,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.458000Z",
"spacegroup": 1
}
]
}