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{
"id": "jvasp-57342",
"created_at": "2022-09-04T14:38:16.481011Z",
"updated_at": "2022-09-04T14:38:16.481033Z",
"structure_string": "Na2 V2 Ge4 O12\n1.0\n5.341530 -0.052430 1.112310\n1.195681 6.550593 0.866028\n-0.086467 -0.000926 6.714347\nNa V Ge O\n2 2 4 12\ndirect\n0.750000 0.809156 0.190844 Na\n0.250000 0.190843 0.809157 Na\n0.250000 0.590434 0.409566 V\n0.750000 0.409565 0.590435 V\n0.724322 0.309070 0.113113 Ge\n0.224322 0.113112 0.309070 Ge\n0.275678 0.690929 0.886888 Ge\n0.775678 0.886886 0.690931 Ge\n0.371761 0.522252 0.690992 O\n0.168437 0.594008 0.136837 O\n0.668437 0.136836 0.594008 O\n0.331563 0.863162 0.405993 O\n-0.023940 0.106792 0.171300 O\n0.523940 0.828700 0.893209 O\n0.476060 0.171299 0.106792 O\n0.831563 0.405991 0.863164 O\n0.128239 0.309008 0.477747 O\n0.871761 0.690991 0.522254 O\n0.023940 0.893207 0.828701 O\n0.628239 0.477747 0.309009 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.0847478483889813,
"volume": 235.99419194930675,
"volume_molar": 7.1059512123059205,
"formula_full": "Na2 V2 Ge4 O12",
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"spacegroup": 15
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{
"id": "jvasp-42505",
"created_at": "2022-09-04T14:38:29.684866Z",
"updated_at": "2022-09-04T14:38:29.684893Z",
"structure_string": "Cd4 Sn4 O12\n1.0\n5.543044 -0.000000 0.000000\n0.000000 5.652266 0.000000\n0.000000 0.000000 8.006471\nCd Sn O\n4 4 12\ndirect\n0.010403 0.955243 0.750000 Cd\n0.489596 0.455242 0.750000 Cd\n0.510403 0.544759 0.250000 Cd\n0.989596 0.044758 0.250000 Cd\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.807148 0.803587 0.060924 O\n0.692851 0.303587 0.439076 O\n0.692851 0.303587 0.060924 O\n0.613303 0.053411 0.750000 O\n0.386697 0.946590 0.250000 O\n0.192851 0.196414 0.560924 O\n0.307148 0.696414 0.560924 O\n0.192851 0.196414 0.939076 O\n0.807148 0.803587 0.439076 O\n0.113303 0.446590 0.250000 O\n0.307148 0.696414 0.939076 O\n0.886696 0.553411 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.390719973948077,
"density_atomic": 0.07972929847935908,
"volume": 250.84881444401208,
"volume_molar": 7.553234350304809,
"formula_full": "Cd4 Sn4 O12",
"formula_reduced": "CdSnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-49942",
"created_at": "2022-09-04T14:38:05.016566Z",
"updated_at": "2022-09-04T14:38:05.016601Z",
"structure_string": "Hf8 N8 O4\n1.0\n5.424987 -0.002009 0.000241\n2.680381 4.769544 -0.004217\n2.629906 1.433983 9.725389\nHf N O\n8 8 4\ndirect\n0.695548 0.686789 0.962619 Hf\n0.829375 0.816726 0.535829 Hf\n0.413576 0.441537 0.713921 Hf\n0.919638 0.953099 0.213474 Hf\n0.088706 0.067682 0.786387 Hf\n0.564576 0.579999 0.285019 Hf\n0.198052 0.168562 0.465083 Hf\n0.321636 0.309866 0.035881 Hf\n0.921934 0.326788 0.120236 N\n0.575459 0.173918 0.369090 N\n0.622097 0.918782 0.125339 N\n0.167771 0.868857 0.376473 N\n0.417133 0.829633 0.621423 N\n0.386668 0.074156 0.874213 N\n0.087091 0.676028 0.874392 N\n0.112289 0.425671 0.628040 N\n0.867973 0.561303 0.381515 O\n0.682257 0.374773 0.875310 O\n0.811204 0.126721 0.626842 O\n0.317032 0.619098 0.128912 O\n",
"nsites": 20,
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"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.5808297043952,
"density_atomic": 0.07945185781325388,
"volume": 251.72476201888978,
"volume_molar": 7.5796097482762805,
"formula_full": "Hf8 N8 O4",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
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"spacegroup": 1
},
{
"id": "jvasp-12873",
"created_at": "2022-09-04T14:38:16.440097Z",
"updated_at": "2022-09-04T14:38:16.440119Z",
"structure_string": "Na10 In2 O8\n1.0\n5.491509 0.000000 0.000000\n0.000000 7.411787 0.000000\n0.000000 0.000000 7.638505\nNa In O\n10 2 8\ndirect\n0.255395 0.739806 0.694333 Na\n0.744605 0.760195 0.194333 Na\n0.744605 0.239805 0.194333 Na\n0.744605 0.760195 0.805666 Na\n0.255395 0.739806 0.305667 Na\n0.255395 0.260195 0.305667 Na\n0.196183 0.500000 0.000000 Na\n0.803818 0.000000 0.500000 Na\n0.744605 0.239805 0.805666 Na\n0.255395 0.260195 0.694333 Na\n0.221444 0.000000 0.000000 In\n0.778557 0.500000 0.500000 In\n0.982737 0.500000 0.265769 O\n0.017263 0.000000 0.234231 O\n0.017263 0.000000 0.765768 O\n0.423015 0.760615 0.000000 O\n0.423015 0.239385 0.000000 O\n0.576985 0.260615 0.500000 O\n0.576985 0.739386 0.500000 O\n0.982737 0.500000 0.734231 O\n",
"nsites": 20,
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"elements": [
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"In",
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],
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"density": 3.138017268239512,
"density_atomic": 0.06432902937970925,
"volume": 310.9016285936444,
"volume_molar": 9.361466849520836,
"formula_full": "Na10 In2 O8",
"formula_reduced": "Na5InO4",
"formula_anonymous": "AB4C5",
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"spacegroup": 59
},
{
"id": "jvasp-21034",
"created_at": "2022-09-04T14:38:16.408593Z",
"updated_at": "2022-09-04T14:38:16.408620Z",
"structure_string": "Li8 Te2 O10\n1.0\n4.914742 -0.012840 1.468554\n-1.475244 4.795680 1.317016\n0.204201 -0.175062 7.876881\nLi Te O\n8 2 10\ndirect\n0.107094 0.486674 0.318835 Li\n0.892906 0.513326 0.681164 Li\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.342675 0.506038 0.886850 Li\n0.657325 0.493962 0.113150 Li\n0.691960 0.009917 0.603814 Li\n0.308039 -0.009916 0.396186 Li\n0.896444 -0.000305 0.212822 Te\n0.103556 0.000305 0.787177 Te\n0.908835 0.754557 0.429497 O\n0.726378 0.760540 0.847003 O\n0.273623 0.239461 0.152996 O\n0.718158 0.233614 0.332293 O\n0.281842 0.766386 0.667707 O\n0.090005 0.784579 0.044530 O\n0.909995 0.215421 -0.044530 O\n0.471013 0.240607 0.750159 O\n0.528988 0.759393 0.249841 O\n0.091166 0.245443 0.570503 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Te",
"O"
],
"chemical_system": "Li-O-Te",
"density": 4.212033126683354,
"density_atomic": 0.10777255528076372,
"volume": 185.57600260935627,
"volume_molar": 5.587824046958354,
"formula_full": "Li8 Te2 O10",
"formula_reduced": "Li4TeO5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 1.6942705266666669,
"spacegroup": 2
},
{
"id": "jvasp-32854",
"created_at": "2022-09-04T14:38:04.989770Z",
"updated_at": "2022-09-04T14:38:04.989796Z",
"structure_string": "Si4 Br16\n1.0\n6.665139 0.000000 0.000000\n0.000000 9.768025 -2.134905\n0.000000 0.056684 10.093287\nSi Br\n4 16\ndirect\n0.074943 0.748101 0.862606 Si\n0.425057 0.748102 0.362606 Si\n0.925057 0.251899 0.137395 Si\n0.574944 0.251898 0.637395 Si\n0.888535 0.191936 0.581341 Br\n0.918509 0.694601 0.037665 Br\n0.111466 0.808065 0.418660 Br\n0.581492 0.694601 0.537665 Br\n0.927767 0.430430 0.308926 Br\n0.918794 0.921624 0.802458 Br\n0.581206 0.921624 0.302458 Br\n0.572233 0.430430 0.808926 Br\n0.081206 0.078376 0.197543 Br\n0.081491 0.305399 0.962336 Br\n0.611466 0.191936 0.081341 Br\n0.072233 0.569570 0.691075 Br\n0.418509 0.305399 0.462336 Br\n0.418794 0.078376 0.697543 Br\n0.388534 0.808064 0.918660 Br\n0.427767 0.569570 0.191075 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 3.5102198223408596,
"density_atomic": 0.030398255221769317,
"volume": 657.9324982335585,
"volume_molar": 19.810810574704707,
"formula_full": "Si4 Br16",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
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"spacegroup": 14
},
{
"id": "jvasp-46694",
"created_at": "2022-09-04T14:38:04.972479Z",
"updated_at": "2022-09-04T14:38:04.972502Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.267934 0.055099 0.694491\n2.461731 4.751179 -1.611481\n1.297883 -0.371687 -9.287818\nLi Mn O F\n3 5 1 11\ndirect\n0.294718 0.152900 0.425820 Li\n0.716694 0.874082 0.556013 Li\n0.217824 0.367025 0.078317 Li\n0.752594 0.641850 0.931110 Mn\n0.460334 0.071589 0.822445 Mn\n0.976733 0.617133 0.329978 Mn\n0.037726 0.394137 0.678623 Mn\n0.543393 0.887395 0.168768 Mn\n0.519578 0.773963 0.980337 O\n0.438802 0.873652 0.372862 F\n0.052439 0.598947 0.129024 F\n0.041807 0.277722 0.477394 F\n0.439187 0.216727 0.021482 F\n0.531910 0.467381 0.288145 F\n0.922774 0.380028 0.878366 F\n0.578995 0.132831 0.614945 F\n0.018540 0.976203 0.773118 F\n0.481469 0.527752 0.714299 F\n0.980477 0.734713 0.531180 F\n0.994006 0.033969 0.227775 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.7279207927134297,
"density_atomic": 0.08626427215268055,
"volume": 231.8456934824845,
"volume_molar": 6.981037003756683,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy_above_hull": 1.395933140719827,
"spacegroup": 1
},
{
"id": "jvasp-35170",
"created_at": "2022-09-04T14:38:05.063390Z",
"updated_at": "2022-09-04T14:38:05.063411Z",
"structure_string": "Li4 Ca4 Al4 N8\n1.0\n0.000000 5.775238 -0.007065\n6.862633 0.000000 0.000000\n0.000000 -0.019677 -5.804997\nLi Ca Al N\n4 4 4 8\ndirect\n0.366678 0.598381 0.909159 Li\n0.633321 0.098381 0.590841 Li\n0.633322 0.401619 0.090841 Li\n0.366678 0.901619 0.409159 Li\n0.027995 0.871184 0.741138 Ca\n0.972005 0.371185 0.758862 Ca\n0.972005 0.128815 0.258862 Ca\n0.027995 0.628815 0.241137 Ca\n0.620752 0.859782 0.074650 Al\n0.379248 0.359782 0.425349 Al\n0.379248 0.140217 0.925349 Al\n0.620752 0.640217 0.574651 Al\n0.268569 0.145528 0.605862 N\n0.731430 0.645528 0.894138 N\n0.731431 0.854471 0.394138 N\n0.268570 0.354471 0.105862 N\n0.287574 0.606967 0.566794 N\n0.712425 0.106967 0.933206 N\n0.712425 0.393033 0.433206 N\n0.287575 0.893033 0.066793 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Al",
"N"
],
"chemical_system": "Al-Ca-Li-N",
"density": 2.9451277846767905,
"density_atomic": 0.08692917029300826,
"volume": 230.0723673375335,
"volume_molar": 6.927640905465267,
"formula_full": "Li4 Ca4 Al4 N8",
"formula_reduced": "LiCaAlN2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.356961944,
"spacegroup": 14
},
{
"id": "jvasp-27717",
"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-Mg-O",
"density": 4.751900884388879,
"density_atomic": 0.08903007348882234,
"volume": 224.64319320719179,
"volume_molar": 6.764164651347924,
"formula_full": "Mg2 Fe2 Ge4 O12",
"formula_reduced": "MgFe(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.044381745,
"spacegroup": 15
},
{
"id": "jvasp-27483",
"created_at": "2022-09-04T14:38:15.990276Z",
"updated_at": "2022-09-04T14:38:15.990305Z",
"structure_string": "Ca2 Zn2 Si4 O12\n1.0\n5.188176 -0.008054 1.054569\n1.237006 6.544896 0.614301\n-0.007874 0.027170 6.688977\nCa Zn Si O\n2 2 4 12\ndirect\n0.250001 0.699909 0.300092 Ca\n0.750001 0.300093 0.699908 Ca\n0.250001 0.094268 0.905732 Zn\n0.750001 0.905733 0.094268 Zn\n0.770681 0.379988 0.193308 Si\n0.729321 0.806693 0.620013 Si\n0.229321 0.620013 0.806692 Si\n0.270681 0.193308 0.379987 Si\n0.355520 0.026532 0.206815 O\n0.144481 0.793186 0.973468 O\n0.509226 0.329224 0.371692 O\n0.673498 0.610534 0.111169 O\n0.826504 0.888832 0.389467 O\n0.326504 0.389467 0.888831 O\n0.173498 0.111169 0.610533 O\n0.009226 0.371692 0.329224 O\n0.490776 0.670777 0.628308 O\n0.990776 0.628309 0.670777 O\n0.855521 0.206815 0.026532 O\n0.644482 0.973469 0.793185 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zn",
"density": 3.7662219807438833,
"density_atomic": 0.08802767936151545,
"volume": 227.2012637963933,
"volume_molar": 6.841189957158862,
"formula_full": "Ca2 Zn2 Si4 O12",
"formula_reduced": "CaZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.961378902,
"spacegroup": 15
},
{
"id": "jvasp-46162",
"created_at": "2022-09-04T14:38:04.946179Z",
"updated_at": "2022-09-04T14:38:04.946205Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n4.383478 -2.562450 -0.112065\n1.397713 -0.795660 4.769844\n-1.518289 -7.629441 -0.027689\nLi Ti Fe O\n4 2 4 10\ndirect\n0.200145 0.000014 0.599677 Li\n0.002734 0.999989 0.994581 Li\n0.699816 0.500018 0.600322 Li\n0.897310 0.499994 0.205416 Li\n0.099411 0.500008 0.801159 Ti\n0.800572 0.000010 0.398838 Ti\n0.304034 0.499997 0.391946 Fe\n0.490923 0.499990 0.018148 Fe\n0.595978 0.000007 0.808061 Fe\n0.409082 0.999994 0.181848 Fe\n0.949993 0.749997 0.600003 O\n0.046890 0.237965 0.397482 O\n0.344370 0.737962 0.802521 O\n0.449997 0.249996 0.599998 O\n0.125149 0.761168 0.208199 O\n0.233334 0.261175 0.991801 O\n0.853106 0.262025 0.802517 O\n0.666672 0.238821 0.208195 O\n0.555625 0.762027 0.397480 O\n0.774860 0.738825 0.991804 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.691504449192267,
"density_atomic": 0.11147942746478677,
"volume": 179.4052988504757,
"volume_molar": 5.402019813837155,
"formula_full": "Li4 Ti2 Fe4 O10",
"formula_reduced": "Li2TiFe2O5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.6801416833333334,
"spacegroup": 15
},
{
"id": "jvasp-25191",
"created_at": "2022-09-04T14:38:30.195115Z",
"updated_at": "2022-09-04T14:38:30.195143Z",
"structure_string": "Mn20\n1.0\n6.011245 -0.000000 -0.000000\n-0.000000 6.011245 -0.000000\n-0.000000 -0.000000 6.011245\nMn\n20\ndirect\n0.052498 0.052498 0.052498 Mn\n0.552960 0.625001 0.302960 Mn\n0.947041 0.375000 0.802960 Mn\n0.302960 0.552960 0.625001 Mn\n0.447041 0.125000 0.197041 Mn\n0.052960 0.875001 0.697041 Mn\n0.802960 0.947041 0.375000 Mn\n0.197041 0.447041 0.125000 Mn\n0.875001 0.697041 0.052960 Mn\n0.375000 0.802960 0.947041 Mn\n0.125000 0.197041 0.447041 Mn\n0.697502 0.697502 0.697502 Mn\n0.947503 0.552499 0.447502 Mn\n0.552499 0.447502 0.947503 Mn\n0.447502 0.947503 0.552499 Mn\n0.197502 0.802499 0.302498 Mn\n0.802499 0.302498 0.197502 Mn\n0.302498 0.197502 0.802499 Mn\n0.697041 0.052960 0.875001 Mn\n0.625001 0.302960 0.552960 Mn\n",
"nsites": 20,
"nelements": 1,
"elements": [
"Mn"
],
"chemical_system": "Mn",
"density": 8.399607783974698,
"density_atomic": 0.09207393605172502,
"volume": 217.21673752238047,
"volume_molar": 6.540548843938745,
"formula_full": "Mn20",
"formula_reduced": "Mn",
"formula_anonymous": "A",
"energy_above_hull": 0.0446299999999997,
"spacegroup": 213
}
]
}