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"results": [
{
"id": "jvasp-43339",
"created_at": "2022-09-04T14:36:13.550819Z",
"updated_at": "2022-09-04T14:36:13.550844Z",
"structure_string": "Ti2 Mn2 P4 O16\n1.0\n0.000000 4.919300 -0.021766\n5.914568 0.000000 0.000000\n0.000000 -0.093375 -9.950356\nTi Mn P O\n2 2 4 16\ndirect\n0.554199 0.250000 0.224263 Ti\n0.445802 0.750000 0.775738 Ti\n0.058070 0.750000 0.274031 Mn\n0.941931 0.250000 0.725970 Mn\n0.581779 0.750000 0.090575 P\n0.132791 0.250000 0.403553 P\n0.867210 0.750000 0.596448 P\n0.418222 0.250000 0.909426 P\n0.279903 0.042023 0.837224 O\n0.279903 0.457978 0.837224 O\n0.712009 0.550604 0.668187 O\n0.712009 0.949397 0.668187 O\n0.167753 0.750000 0.641469 O\n0.157565 0.250000 0.553914 O\n0.842436 0.750000 0.446086 O\n0.720098 0.542023 0.162777 O\n0.287992 0.449397 0.331814 O\n0.287992 0.050603 0.331814 O\n0.723278 0.250000 0.894517 O\n0.720098 0.957978 0.162777 O\n0.276723 0.750000 0.105484 O\n0.342177 0.250000 0.060487 O\n0.832248 0.250000 0.358532 O\n0.657824 0.750000 0.939514 O\n",
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"density_atomic": 0.08289498417186807,
"volume": 289.52294568559483,
"volume_molar": 7.264783050702028,
"formula_full": "Ti2 Mn2 P4 O16",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 11
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{
"id": "jvasp-43846",
"created_at": "2022-09-04T14:36:20.467385Z",
"updated_at": "2022-09-04T14:36:20.467406Z",
"structure_string": "Mn2 P4 W2 O16\n1.0\n0.000000 4.902325 0.003621\n5.942739 0.000000 0.000000\n0.000000 -0.320557 -9.987684\nMn P W O\n2 4 2 16\ndirect\n0.919146 0.250000 0.277571 Mn\n0.080852 0.750000 0.722429 Mn\n0.388297 0.250000 0.083108 P\n0.856173 0.750000 0.409485 P\n0.143825 0.250000 0.590515 P\n0.611701 0.750000 0.916891 P\n0.421142 0.750000 0.219915 W\n0.578856 0.250000 0.780085 W\n0.747723 0.957161 0.843582 O\n0.747723 0.542839 0.843582 O\n0.302854 0.449739 0.665223 O\n0.302854 0.050261 0.665223 O\n0.843079 0.250000 0.627160 O\n0.826651 0.750000 0.558570 O\n0.173347 0.250000 0.441430 O\n0.252276 0.457161 0.156418 O\n0.697144 0.550261 0.334776 O\n0.697144 0.949739 0.334776 O\n0.305724 0.750000 0.895944 O\n0.252276 0.042839 0.156418 O\n0.694274 0.250000 0.104056 O\n0.694560 0.750000 0.066576 O\n0.156919 0.750000 0.372839 O\n0.305438 0.250000 0.933423 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"P",
"W",
"O"
],
"chemical_system": "Mn-O-P-W",
"density": 4.893395996398447,
"density_atomic": 0.08248367224285043,
"volume": 290.9666767665074,
"volume_molar": 7.3010095164888735,
"formula_full": "Mn2 P4 W2 O16",
"formula_reduced": "MnP2WO8",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.633124686781609,
"spacegroup": 11
},
{
"id": "jvasp-62103",
"created_at": "2022-09-04T14:36:12.895581Z",
"updated_at": "2022-09-04T14:36:12.895608Z",
"structure_string": "Mg12 Al4 Pt8\n1.0\n-0.000000 5.940769 5.940769\n5.940769 -0.000000 5.940769\n5.940769 5.940769 0.000000\nMg Al Pt\n12 4 8\ndirect\n0.947990 0.552010 0.947990 Mg\n0.552010 0.947990 0.947990 Mg\n0.947990 0.552010 0.552010 Mg\n0.947990 0.947990 0.552010 Mg\n0.802010 0.802010 0.197990 Mg\n0.197990 0.197990 0.802010 Mg\n0.802010 0.197990 0.802010 Mg\n0.197990 0.802010 0.197990 Mg\n0.802010 0.197990 0.197990 Mg\n0.197990 0.802010 0.802010 Mg\n0.552010 0.947990 0.552010 Mg\n0.552010 0.552010 0.947990 Mg\n0.875000 0.375000 0.375000 Al\n0.375000 0.875000 0.375000 Al\n0.375000 0.375000 0.875000 Al\n0.375000 0.375000 0.375000 Al\n0.527065 0.157645 0.157645 Pt\n0.157645 0.157645 0.157645 Pt\n0.157645 0.157645 0.527065 Pt\n0.157645 0.527065 0.157645 Pt\n0.592355 0.592355 0.592355 Pt\n0.222935 0.592355 0.592355 Pt\n0.592355 0.592355 0.222935 Pt\n0.592355 0.222935 0.592355 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Pt"
],
"chemical_system": "Al-Mg-Pt",
"density": 7.7625493456270025,
"density_atomic": 0.05723388796771004,
"volume": 419.3319876074156,
"volume_molar": 10.521984393926802,
"formula_full": "Mg12 Al4 Pt8",
"formula_reduced": "Mg3AlPt2",
"formula_anonymous": "AB2C3",
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"spacegroup": 227
},
{
"id": "jvasp-99160",
"created_at": "2022-09-04T14:36:32.211697Z",
"updated_at": "2022-09-04T14:36:32.211727Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.407741 0.000000 0.000000\n0.000000 8.221310 -2.502630\n0.000000 0.146377 13.267560\nAl Tl Br\n4 4 16\ndirect\n0.783332 0.289113 0.546677 Al\n0.216668 0.710888 0.453323 Al\n0.783332 0.710888 0.953323 Al\n0.216668 0.289112 0.046677 Al\n0.107111 0.000000 0.250000 Tl\n0.358739 0.500000 0.750000 Tl\n0.641261 0.500000 0.250000 Tl\n0.892889 0.000000 0.750000 Tl\n0.256319 0.202298 0.864971 Br\n0.733071 0.434295 0.893122 Br\n0.743681 0.202298 0.364971 Br\n0.425964 0.847023 0.377609 Br\n0.743681 0.797703 0.135030 Br\n0.071082 0.782299 0.911665 Br\n0.256319 0.797703 0.635030 Br\n0.071082 0.217702 0.588335 Br\n0.425964 0.152977 0.122391 Br\n0.266929 0.565705 0.106878 Br\n0.928918 0.782299 0.411665 Br\n0.928918 0.217702 0.088335 Br\n0.266929 0.434295 0.393122 Br\n0.574036 0.847023 0.877609 Br\n0.574036 0.152977 0.622391 Br\n0.733071 0.565706 0.606878 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Tl",
"density": 4.514104438264317,
"density_atomic": 0.029603104613623334,
"volume": 810.7257773549607,
"volume_molar": 20.342936454133305,
"formula_full": "Al4 Tl4 Br16",
"formula_reduced": "AlTlBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 13
},
{
"id": "jvasp-62640",
"created_at": "2022-09-04T14:36:21.336075Z",
"updated_at": "2022-09-04T14:36:21.336101Z",
"structure_string": "Y4 Mn4 B16\n1.0\n3.427092 0.000000 0.000000\n0.000000 5.903585 -0.000000\n0.000000 0.000000 11.412728\nY Mn B\n4 4 16\ndirect\n0.000000 0.125693 0.849521 Y\n0.000000 0.874306 0.150479 Y\n0.000000 0.374306 0.349521 Y\n0.000000 0.625693 0.650479 Y\n0.000000 0.127041 0.583473 Mn\n0.000000 0.872958 0.416527 Mn\n0.000000 0.372958 0.083473 Mn\n0.000000 0.627041 0.916527 Mn\n0.500000 0.525042 0.190764 B\n0.500000 0.474957 0.809236 B\n0.500000 0.887933 0.546279 B\n0.500000 0.112066 0.453721 B\n0.500000 0.612065 0.046279 B\n0.500000 0.387934 0.953722 B\n0.500000 0.861471 0.967898 B\n0.500000 0.780722 0.816494 B\n0.500000 0.638528 0.467898 B\n0.500000 0.361471 0.532102 B\n0.500000 0.025042 0.309236 B\n0.500000 0.219277 0.183506 B\n0.500000 0.719277 0.316494 B\n0.500000 0.280722 0.683506 B\n0.500000 0.138528 0.032102 B\n0.500000 0.974957 0.690764 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Mn-Y",
"density": 5.381752568574043,
"density_atomic": 0.10393939655361836,
"volume": 230.9037842799031,
"volume_molar": 5.793896212292716,
"formula_full": "Y4 Mn4 B16",
"formula_reduced": "YMnB4",
"formula_anonymous": "ABC4",
"energy_above_hull": 4.520932170785441,
"spacegroup": 55
},
{
"id": "jvasp-98281",
"created_at": "2022-09-04T14:36:12.132389Z",
"updated_at": "2022-09-04T14:36:12.132408Z",
"structure_string": "Sr2 Cd22\n1.0\n7.125361 -0.000000 3.223396\n3.562680 8.555003 1.611698\n0.036566 -0.000000 9.406221\nSr Cd\n2 22\ndirect\n0.375000 0.250000 0.750000 Sr\n0.625000 0.750000 0.250000 Sr\n0.449238 0.831428 0.927996 Cd\n0.791339 0.927996 0.831428 Cd\n0.280666 0.927996 0.668572 Cd\n0.550762 0.168572 0.072004 Cd\n0.449238 0.427996 0.331428 Cd\n0.719334 0.072004 0.331428 Cd\n0.791338 0.331428 0.427996 Cd\n0.280666 0.168572 0.427996 Cd\n0.500000 0.500000 0.000000 Cd\n0.550763 0.572004 0.668572 Cd\n0.875000 0.250000 0.750000 Cd\n0.877234 0.331428 0.072004 Cd\n0.125000 0.750000 0.250000 Cd\n0.122767 0.668572 0.927996 Cd\n0.877234 0.572004 0.831428 Cd\n0.208662 0.668572 0.572004 Cd\n0.122766 0.427996 0.168572 Cd\n0.208662 0.072004 0.168572 Cd\n0.000000 0.000000 0.000000 Cd\n0.719335 0.831428 0.572004 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cd-Sr",
"density": 7.683083187000678,
"density_atomic": 0.041930829214318045,
"volume": 572.3712230285387,
"volume_molar": 14.362083633546723,
"formula_full": "Sr2 Cd22",
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"formula_anonymous": "AB11",
"energy_above_hull": 0.0,
"spacegroup": 141
},
{
"id": "jvasp-42335",
"created_at": "2022-09-04T14:36:13.031293Z",
"updated_at": "2022-09-04T14:36:13.031319Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.162624 0.015872 0.105455\n2.549811 4.512348 -0.040086\n2.349455 1.413302 10.313140\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.346944 0.579669 0.848982 Li\n0.078791 0.984784 0.664620 Li\n0.921208 0.015215 0.335380 Li\n0.653054 0.420330 0.151018 Li\n0.759885 0.655070 0.617961 Mn\n0.240114 0.344929 0.382039 Mn\n0.661786 0.914072 0.896542 Fe\n0.338212 0.085927 0.103458 Fe\n0.574018 0.686539 0.365868 B\n0.998757 0.750576 0.122608 B\n0.001242 0.249423 0.877392 B\n0.425980 0.313460 0.634132 B\n0.750776 0.744295 0.094538 O\n0.740508 0.516011 0.861648 O\n0.249222 0.255705 0.905462 O\n0.024945 0.983054 0.858627 O\n0.685596 0.051869 0.657633 O\n0.391127 0.584991 0.652492 O\n0.193753 0.299346 0.594326 O\n0.806245 0.700654 0.405674 O\n0.608872 0.415008 0.347508 O\n0.314402 0.948130 0.342367 O\n0.975053 0.016945 0.141373 O\n0.259491 0.483989 0.138352 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.3612756650560662,
"density_atomic": 0.10025650012591891,
"volume": 239.38597467353017,
"volume_molar": 6.0067334810574735,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
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"spacegroup": 2
},
{
"id": "jvasp-42760",
"created_at": "2022-09-04T14:36:13.872635Z",
"updated_at": "2022-09-04T14:36:13.872662Z",
"structure_string": "Na8 V4 O12\n1.0\n5.297762 -0.000000 0.000000\n0.000000 6.075508 0.000000\n0.000000 0.000000 9.209523\nNa V O\n8 4 12\ndirect\n0.763906 0.391319 0.418871 Na\n0.763906 0.391319 0.081129 Na\n0.736093 0.891319 0.581129 Na\n0.736093 0.891319 0.918871 Na\n0.263906 0.108681 0.081129 Na\n0.263906 0.108681 0.418871 Na\n0.236093 0.608681 0.581129 Na\n0.236093 0.608681 0.918871 Na\n0.277685 0.146650 0.750000 V\n0.222315 0.646650 0.250000 V\n0.777685 0.353351 0.750000 V\n0.722314 0.853351 0.250000 V\n0.004713 0.210954 0.614764 O\n0.995287 0.789047 0.114765 O\n0.995287 0.789047 0.385235 O\n0.867788 0.625404 0.750000 O\n0.632212 0.125404 0.250000 O\n0.504713 0.289047 0.885235 O\n0.504713 0.289047 0.614764 O\n0.495287 0.710954 0.114765 O\n0.495287 0.710954 0.385235 O\n0.367788 0.874596 0.750000 O\n0.132212 0.374596 0.250000 O\n0.004713 0.210954 0.885235 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.247304052332348,
"density_atomic": 0.08096532507928675,
"volume": 296.42319074860217,
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"formula_full": "Na8 V4 O12",
"formula_reduced": "Na2VO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 62
},
{
"id": "jvasp-47976",
"created_at": "2022-09-04T14:36:17.215003Z",
"updated_at": "2022-09-04T14:36:17.215030Z",
"structure_string": "Fe8 O6 F10\n1.0\n0.000000 4.754373 0.006041\n6.064321 0.000000 0.000000\n0.000000 -0.340291 -9.432580\nFe O F\n8 6 10\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.593966 0.250000 0.245670 Fe\n0.539670 0.750000 0.272047 Fe\n0.460330 0.250000 0.727953 Fe\n0.406034 0.750000 0.754330 Fe\n0.822682 0.250000 0.092363 O\n0.713345 0.494745 0.350775 O\n0.713345 0.005255 0.350775 O\n0.286654 -0.005255 0.649225 O\n0.177318 0.750000 0.907637 O\n0.286654 0.505255 0.649225 O\n0.792747 0.750000 0.101859 F\n0.210880 0.250000 0.399875 F\n0.201681 0.750000 0.393911 F\n0.207253 0.250000 0.898141 F\n0.312968 0.001926 0.152948 F\n0.312968 0.498074 0.152948 F\n0.687032 -0.001926 0.847052 F\n0.687032 0.501926 0.847052 F\n0.789120 0.750000 0.600125 F\n0.798319 0.250000 0.606090 F\n",
"nsites": 24,
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],
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"density_atomic": 0.08825213488835383,
"volume": 271.94809542411593,
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"formula_full": "Fe8 O6 F10",
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"spacegroup": 11
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{
"id": "jvasp-96452",
"created_at": "2022-09-04T14:36:13.440406Z",
"updated_at": "2022-09-04T14:36:13.440432Z",
"structure_string": "Pr4 Ta4 O16\n1.0\n5.556833 0.000000 0.000000\n0.000000 7.535807 -1.376601\n0.000000 0.014008 7.795707\nPr Ta O\n4 4 16\ndirect\n0.276022 0.653995 0.400632 Pr\n0.776022 0.346006 0.099368 Pr\n0.723978 0.346006 0.599368 Pr\n0.223978 0.653995 0.900632 Pr\n0.768272 0.834008 0.196136 Ta\n0.231728 0.165993 0.803864 Ta\n0.731728 0.834008 0.696136 Ta\n0.268272 0.165993 0.303864 Ta\n0.091499 0.941443 0.297417 O\n0.591499 0.058557 0.202583 O\n0.908500 0.058557 0.702583 O\n0.408501 0.941443 0.797417 O\n0.510286 0.667607 0.131034 O\n0.346829 0.166005 0.555084 O\n0.846829 0.833995 0.944917 O\n0.514731 0.616520 0.669661 O\n0.014731 0.383481 0.830340 O\n0.485268 0.383481 0.330339 O\n0.985268 0.616520 0.169661 O\n0.989714 0.667607 0.631033 O\n0.489714 0.332394 0.868968 O\n0.010286 0.332394 0.368967 O\n0.153171 0.166005 0.055084 O\n0.653170 0.833995 0.444917 O\n",
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"volume": 326.55410840860606,
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"formula_full": "Pr4 Ta4 O16",
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{
"id": "jvasp-52902",
"created_at": "2022-09-04T14:36:20.644770Z",
"updated_at": "2022-09-04T14:36:20.644796Z",
"structure_string": "H16 S8\n1.0\n-4.081865 4.081865 5.703558\n4.081865 -4.081865 5.703558\n4.081865 4.081865 -5.703558\nH S\n16 8\ndirect\n0.064233 0.781879 0.769438 H\n0.544796 0.762443 0.730564 H\n0.531879 0.262443 0.217646 H\n0.718122 0.435767 0.230564 H\n0.705204 0.935768 0.717646 H\n0.044796 0.314233 0.782355 H\n0.205204 0.487558 0.769438 H\n0.218122 -0.012443 0.282354 H\n0.031878 0.814233 0.269437 H\n0.685768 0.468122 0.730564 H\n0.512443 0.281879 0.717646 H\n0.012443 0.294796 0.230564 H\n0.237558 0.968123 0.782355 H\n0.737558 0.955205 0.269437 H\n0.564233 0.794796 0.282354 H\n0.185767 0.455204 0.217646 H\n0.711520 0.375000 0.836520 S\n0.125000 0.788482 0.163481 S\n0.625000 0.461519 0.336519 S\n0.125000 0.288481 0.663482 S\n0.625000 0.961520 0.836520 S\n0.211519 0.375000 0.336519 S\n0.538481 0.875000 0.163481 S\n0.038481 0.875001 0.663482 S\n",
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"formula_full": "H16 S8",
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{
"id": "jvasp-96520",
"created_at": "2022-09-04T14:36:12.257453Z",
"updated_at": "2022-09-04T14:36:12.257482Z",
"structure_string": "Dy6 Cu2 Ge2 S14\n1.0\n9.842845 -0.000000 -0.000000\n-4.921423 8.524153 0.000000\n-0.000000 0.000000 5.809373\nDy Cu Ge S\n6 2 2 14\ndirect\n0.358076 0.135012 0.255212 Dy\n0.135012 0.776935 0.755212 Dy\n0.223065 0.358075 0.755212 Dy\n0.641925 0.864988 0.755212 Dy\n0.864988 0.223064 0.255212 Dy\n0.776936 0.641924 0.255212 Dy\n0.000000 0.000000 0.696437 Cu\n0.000000 0.000000 0.196436 Cu\n0.666667 0.333333 0.835676 Ge\n0.333333 0.666667 0.335677 Ge\n0.840397 0.738854 0.717065 S\n0.666667 0.333333 0.455534 S\n0.333333 0.666667 0.955534 S\n0.738854 0.898458 0.217066 S\n0.159604 0.261146 0.217066 S\n0.519686 0.423716 0.998273 S\n0.101542 0.840396 0.217066 S\n0.095970 0.519686 0.498273 S\n0.904031 0.480314 0.998273 S\n0.480315 0.576284 0.498273 S\n0.898458 0.159604 0.717065 S\n0.423716 0.904030 0.498273 S\n0.576284 0.095970 0.998273 S\n0.261146 0.101542 0.717065 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Dy-Ge-S",
"density": 5.778911009888088,
"density_atomic": 0.04923909899851997,
"volume": 487.41752973021283,
"volume_molar": 12.230404053861777,
"formula_full": "Dy6 Cu2 Ge2 S14",
"formula_reduced": "Dy3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6852446583333336,
"spacegroup": 173
}
]
}