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{
"id": "jvasp-9960",
"created_at": "2022-09-04T14:37:18.597217Z",
"updated_at": "2022-09-04T14:37:18.597236Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n3.077340 0.000000 0.000000\n-1.538670 4.933619 0.000000\n0.000000 -0.000000 9.797948\nCa Mn O\n2 4 8\ndirect\n0.391406 0.782812 0.750000 Ca\n0.608594 0.217188 0.250000 Ca\n0.865338 0.730677 0.068276 Mn\n0.134662 0.269323 0.931724 Mn\n0.865338 0.730677 0.431724 Mn\n0.134662 0.269323 0.568277 Mn\n0.228054 0.456108 0.393658 O\n0.771946 0.543892 0.606343 O\n0.771946 0.543892 0.893658 O\n0.228054 0.456108 0.106342 O\n0.936225 0.872449 0.250000 O\n0.063775 0.127551 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 148.75659198372023,
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"formula_full": "Ca2 Mn4 O8",
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{
"id": "jvasp-57818",
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"updated_at": "2022-09-04T14:37:09.276652Z",
"structure_string": "Li4 S2 O8\n1.0\n4.908933 0.005219 -0.000000\n-1.838187 4.551783 -0.000000\n-0.000000 -0.000000 6.093329\nLi S O\n4 2 8\ndirect\n0.499999 0.500000 0.000000 Li\n0.173785 0.826214 0.750000 Li\n0.499999 0.500000 0.500000 Li\n0.826214 0.173786 0.250000 Li\n0.146627 0.853371 0.250000 S\n0.853371 0.146628 0.750000 S\n0.745464 0.818269 0.750000 O\n0.181730 0.254535 0.750000 O\n0.748399 0.251601 0.947200 O\n0.254535 0.181730 0.250000 O\n0.748399 0.251601 0.552801 O\n0.818268 0.745464 0.250000 O\n0.251600 0.748399 0.052801 O\n0.251600 0.748399 0.447199 O\n",
"nsites": 14,
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"elements": [
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"S",
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],
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"density_atomic": 0.10278229974472611,
"volume": 136.2102233047024,
"volume_molar": 5.85912241208536,
"formula_full": "Li4 S2 O8",
"formula_reduced": "Li2SO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-53637",
"created_at": "2022-09-04T14:37:18.646379Z",
"updated_at": "2022-09-04T14:37:18.646405Z",
"structure_string": "Yb2 Sb4 Te8\n1.0\n7.967059 0.000000 -2.879649\n-3.953894 6.951008 -2.795824\n-0.059272 -0.000000 8.471299\nYb Sb Te\n2 4 8\ndirect\n0.125001 0.750000 0.875001 Yb\n0.375000 0.250000 0.625000 Yb\n0.250000 0.506444 0.256445 Sb\n0.750001 0.993556 0.243557 Sb\n0.743556 0.493556 0.250000 Sb\n0.756444 0.006444 0.750000 Sb\n0.004261 0.913588 0.536515 Te\n0.036515 0.413589 0.504260 Te\n0.495741 0.032254 0.909328 Te\n0.090672 0.086412 0.122927 Te\n0.409328 0.532255 0.995741 Te\n0.622927 0.586413 0.590673 Te\n0.463487 0.967746 0.377074 Te\n0.877074 0.467746 0.963486 Te\n",
"nsites": 14,
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"elements": [
"Yb",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Yb",
"density": 6.578758694579169,
"density_atomic": 0.029917955067062834,
"volume": 467.94642109122054,
"volume_molar": 20.128851542496882,
"formula_full": "Yb2 Sb4 Te8",
"formula_reduced": "Yb(SbTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9235348523809526,
"spacegroup": 122
},
{
"id": "jvasp-9956",
"created_at": "2022-09-04T14:37:18.652796Z",
"updated_at": "2022-09-04T14:37:18.652812Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n2.891587 -0.000000 0.000000\n-1.445793 4.768905 -0.000000\n0.000000 0.000000 9.708463\nMg Cr O\n2 4 8\ndirect\n0.388165 0.776328 0.750000 Mg\n0.611836 0.223671 0.250000 Mg\n0.866591 0.733180 0.072534 Cr\n0.133411 0.266819 0.927465 Cr\n0.866591 0.733180 0.427465 Cr\n0.133411 0.266819 0.572534 Cr\n0.230542 0.461083 0.386412 O\n0.769460 0.538916 0.613588 O\n0.769460 0.538916 0.886412 O\n0.230542 0.461083 0.113588 O\n0.962864 0.925726 0.250000 O\n0.037138 0.074273 0.750000 O\n0.500001 0.000000 0.000000 O\n0.500001 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Mg-O",
"density": 4.7702508650527005,
"density_atomic": 0.10457373535764164,
"volume": 133.87682817411152,
"volume_molar": 5.758750741191668,
"formula_full": "Mg2 Cr4 O8",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.664058264285715,
"spacegroup": 63
},
{
"id": "jvasp-11034",
"created_at": "2022-09-04T14:37:18.675436Z",
"updated_at": "2022-09-04T14:37:18.675453Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n2.881832 -0.000029 0.591194\n1.310795 7.195485 0.930457\n0.013327 0.595562 7.255665\nMg Cr O\n2 4 8\ndirect\n0.321100 0.154668 0.203232 Mg\n0.674362 0.822380 0.829003 Mg\n0.630731 0.172829 0.565810 Cr\n0.139385 0.519714 0.201630 Cr\n0.856086 0.457335 0.830598 Cr\n0.364732 0.804218 0.466419 Cr\n0.862941 0.668740 0.605488 O\n0.459298 0.299964 0.781563 O\n0.536172 0.677086 0.250663 O\n0.132521 0.308309 0.426745 O\n0.165517 0.984168 0.684908 O\n0.775835 0.344082 0.104355 O\n0.829948 0.992881 0.347322 O\n0.219636 0.632964 0.927876 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Mg-O",
"density": 4.278531166020768,
"density_atomic": 0.09379422561457565,
"volume": 149.26292006002123,
"volume_molar": 6.420587963214825,
"formula_full": "Mg2 Cr4 O8",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.674993978571429,
"spacegroup": 12
},
{
"id": "jvasp-50896",
"created_at": "2022-09-04T14:37:09.219949Z",
"updated_at": "2022-09-04T14:37:09.219972Z",
"structure_string": "Rb6 Sb2 O6\n1.0\n3.938156 5.459462 0.779258\n-3.938156 5.459462 -0.779258\n-0.236216 0.000000 7.684903\nRb Sb O\n6 2 6\ndirect\n0.316104 0.683896 0.648789 Rb\n0.807628 0.807628 0.500000 Rb\n0.192371 0.192372 0.500000 Rb\n0.208242 0.208242 0.000000 Rb\n0.791757 0.791757 -0.000000 Rb\n0.683896 0.316104 0.351211 Rb\n0.280998 0.719002 0.165210 Sb\n0.719001 0.280998 0.834790 Sb\n0.966479 0.033520 0.760284 O\n0.212710 0.511298 0.301951 O\n0.488702 0.787289 0.301951 O\n0.511297 0.212711 0.698049 O\n0.787289 0.488703 0.698049 O\n0.033520 0.966480 0.239716 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.257050496932464,
"density_atomic": 0.042109824363974334,
"volume": 332.4639846272367,
"volume_molar": 14.301035093254969,
"formula_full": "Rb6 Sb2 O6",
"formula_reduced": "Rb3SbO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.749420942857143,
"spacegroup": 12
},
{
"id": "jvasp-52121",
"created_at": "2022-09-04T14:37:09.212214Z",
"updated_at": "2022-09-04T14:37:09.212245Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n5.055869 0.000000 2.919007\n1.685290 4.766719 2.919007\n0.000000 0.000000 5.838014\nMn Ni O\n4 2 8\ndirect\n0.500000 -0.000000 0.499999 Mn\n0.999999 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500001 Mn\n0.125000 0.124999 0.125000 Ni\n0.875000 0.874999 0.875000 Ni\n0.739029 0.739028 0.739030 O\n0.260972 0.260970 0.717087 O\n0.260971 0.717087 0.260971 O\n0.717089 0.260970 0.260970 O\n0.739029 0.282913 0.739028 O\n0.282912 0.739028 0.739029 O\n0.260972 0.260970 0.260971 O\n0.739029 0.739028 0.282913 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.4896778089338225,
"density_atomic": 0.09950560396447662,
"volume": 140.6955934361042,
"volume_molar": 6.052061914171082,
"formula_full": "Mn4 Ni2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-24610",
"created_at": "2022-09-04T14:37:18.361265Z",
"updated_at": "2022-09-04T14:37:18.361285Z",
"structure_string": "Co2 B6 W6\n1.0\n3.193938 -0.000000 -0.000000\n-1.596969 4.238995 0.000000\n-0.000000 0.000000 10.799685\nCo B W\n2 6 6\ndirect\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.208041 0.416082 0.250000 B\n0.791959 0.583917 0.750000 B\n0.913818 0.827634 0.603243 B\n0.086182 0.172365 0.396757 B\n0.086182 0.172365 0.103243 B\n0.913818 0.827634 0.896757 B\n0.500817 0.001635 0.250000 W\n0.499182 0.998364 0.750000 W\n0.211355 0.422709 0.606606 W\n0.788645 0.577290 0.393394 W\n0.788645 0.577290 0.106606 W\n0.211355 0.422709 0.893394 W\n",
"nsites": 14,
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"elements": [
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"B",
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],
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"density": 14.602012605993025,
"density_atomic": 0.09574752608598337,
"volume": 146.21787708047614,
"volume_molar": 6.28960455290718,
"formula_full": "Co2 B6 W6",
"formula_reduced": "Co(BW)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 63
},
{
"id": "jvasp-11028",
"created_at": "2022-09-04T14:37:09.205925Z",
"updated_at": "2022-09-04T14:37:09.205934Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.899159 0.001017 0.000382\n1.447083 7.558175 -0.031397\n1.447614 2.632365 7.807724\nCa Mn O\n2 4 8\ndirect\n0.609223 0.934208 0.843779 Ca\n0.392379 0.034100 0.177687 Ca\n0.415040 0.354292 0.812249 Mn\n0.838645 0.774453 0.544728 Mn\n0.162966 0.193872 0.476729 Mn\n0.586582 0.614002 0.209204 Mn\n0.132933 0.446975 0.283563 O\n0.575291 0.226027 0.619912 O\n0.426313 0.742301 0.401537 O\n0.868700 0.521318 0.737875 O\n0.942627 0.174997 0.936377 O\n0.234971 0.865519 0.661008 O\n0.058992 0.793291 0.085083 O\n0.766636 0.102816 0.360438 O\n",
"nsites": 14,
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"density": 4.147722752180151,
"density_atomic": 0.0817227439474807,
"volume": 171.31093895962584,
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"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-42715",
"created_at": "2022-09-04T14:37:18.764757Z",
"updated_at": "2022-09-04T14:37:18.764793Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n4.993222 0.001287 0.004293\n-0.002093 5.417839 -0.029610\n-0.004415 -2.706626 5.234915\nLi V O F\n4 2 2 6\ndirect\n0.994900 0.132376 0.587100 Li\n0.521423 0.066584 0.305374 Li\n0.525724 0.632708 0.587404 Li\n0.999453 0.566582 0.305342 Li\n0.981676 0.989933 0.011365 V\n0.539183 0.489964 0.011364 V\n0.808584 0.765336 0.127265 O\n0.712369 0.264975 0.126583 O\n0.659511 0.308245 0.639801 F\n0.171510 0.220687 0.353963 F\n0.324437 0.745665 0.891082 F\n0.196413 0.245496 0.890841 F\n0.861335 0.807953 0.639784 F\n0.349422 0.720592 0.353915 F\n",
"nsites": 14,
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],
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"density_atomic": 0.0991379497727163,
"volume": 141.21736461260704,
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"formula_full": "Li4 V2 O2 F6",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 7
},
{
"id": "jvasp-57311",
"created_at": "2022-09-04T14:37:18.275926Z",
"updated_at": "2022-09-04T14:37:18.275951Z",
"structure_string": "Na2 V2 Cd2 O8\n1.0\n5.580758 0.058799 0.000000\n-2.325268 5.073603 0.000000\n-0.000000 0.000000 6.853633\nNa V Cd O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.860090 0.139911 0.750000 V\n0.139910 0.860089 0.250000 V\n0.180008 0.819991 0.750000 Cd\n0.819992 0.180009 0.250000 Cd\n0.801001 0.743050 0.250000 O\n0.256950 0.198999 0.250000 O\n0.249726 0.750273 0.454763 O\n0.249726 0.750273 0.045236 O\n0.750274 0.249726 0.545236 O\n0.750274 0.249726 0.954763 O\n0.198999 0.256950 0.750000 O\n0.743050 0.801001 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.263699137326617,
"density_atomic": 0.07179686364858726,
"volume": 194.99459013312313,
"volume_molar": 8.38774906585839,
"formula_full": "Na2 V2 Cd2 O8",
"formula_reduced": "NaVCdO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-11025",
"created_at": "2022-09-04T14:37:09.136810Z",
"updated_at": "2022-09-04T14:37:09.136837Z",
"structure_string": "Ca2 Co4 O8\n1.0\n2.908223 0.001289 0.001200\n1.450971 6.864994 -0.024553\n1.449719 2.652693 7.616114\nCa Co O\n2 4 8\ndirect\n0.623055 0.909629 0.854134 Ca\n0.392704 0.059174 0.165162 Ca\n0.429041 0.370722 0.781019 Co\n0.845950 0.788010 0.529897 Co\n0.169807 0.180797 0.489400 Co\n0.586711 0.598087 0.238281 Co\n0.139005 0.424993 0.306783 O\n0.580620 0.228659 0.619924 O\n0.435135 0.740145 0.399379 O\n0.876750 0.543813 0.712514 O\n0.950103 0.189961 0.919624 O\n0.238917 0.887008 0.644985 O\n0.065643 0.778857 0.099679 O\n0.776840 0.081794 0.374315 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09197032577961807,
"volume": 152.22301194786675,
"volume_molar": 6.547917177580111,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
}
]
}