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"results": [
{
"id": "jvasp-44704",
"created_at": "2022-09-04T14:38:11.033144Z",
"updated_at": "2022-09-04T14:38:11.033163Z",
"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
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"formula_full": "Li5 Mn7 O12",
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"formula_anonymous": "A5B7C12",
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{
"id": "jvasp-112786",
"created_at": "2022-09-04T14:38:44.180413Z",
"updated_at": "2022-09-04T14:38:44.180439Z",
"structure_string": "Co4 As2 Cl2 O8\n1.0\n6.653341 -0.000000 0.000000\n0.000000 4.936594 0.120810\n-0.000000 -0.008249 6.791322\nCo As Cl O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.339662 0.735964 Co\n0.500000 -0.000000 -0.000000 Co\n0.750000 0.660337 0.264036 Co\n0.750000 0.506278 0.756151 As\n0.250000 0.493721 0.243849 As\n0.250000 0.815656 0.766289 Cl\n0.750000 0.184343 0.233710 Cl\n0.043938 0.708482 0.209728 O\n0.250000 0.307788 0.457098 O\n0.456062 0.708482 0.209728 O\n0.956062 0.291517 0.790272 O\n0.750000 0.692211 0.542901 O\n0.250000 0.244776 0.058950 O\n0.543938 0.291517 0.790272 O\n0.750000 0.755223 0.941050 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.07172747741083638,
"volume": 223.06653708670322,
"volume_molar": 8.395863032386794,
"formula_full": "Co4 As2 Cl2 O8",
"formula_reduced": "Co2AsClO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 11
},
{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Fe-Na-O-Si",
"density": 3.5666120449161407,
"density_atomic": 0.08966384016557795,
"volume": 223.05535835925554,
"volume_molar": 6.7163538265583975,
"formula_full": "Na1 Ca1 Fe2 Si4 O12",
"formula_reduced": "NaCaFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-21249",
"created_at": "2022-09-04T14:37:56.485982Z",
"updated_at": "2022-09-04T14:37:56.486003Z",
"structure_string": "Mg4 Ge4 O12\n1.0\n5.164446 -0.032690 0.730838\n0.871541 6.529512 0.474538\n-0.037173 0.011109 6.604376\nMg Ge O\n4 4 12\ndirect\n0.250000 0.729990 0.270010 Mg\n0.750001 0.270009 0.729991 Mg\n0.250001 0.091914 0.908087 Mg\n0.750001 0.908086 0.091914 Mg\n0.290272 0.204989 0.396169 Ge\n0.709730 0.795011 0.603832 Ge\n0.790272 0.396169 0.204989 Ge\n0.209729 0.603831 0.795012 Ge\n0.370282 0.024898 0.205365 O\n0.129719 0.794635 0.975103 O\n0.600607 0.291023 0.433732 O\n0.616454 0.627911 0.138385 O\n0.883547 0.861615 0.372089 O\n0.383547 0.372089 0.861616 O\n0.116454 0.138385 0.627912 O\n0.100606 0.433732 0.291023 O\n0.399394 0.708977 0.566269 O\n0.899395 0.566268 0.708978 O\n0.870282 0.205364 0.024898 O\n0.629720 0.975102 0.794636 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.316149892931774,
"density_atomic": 0.08966430369095103,
"volume": 223.05420526026356,
"volume_molar": 6.716319105936198,
"formula_full": "Mg4 Ge4 O12",
"formula_reduced": "MgGeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "jvasp-10749",
"created_at": "2022-09-04T14:37:07.064475Z",
"updated_at": "2022-09-04T14:37:07.064487Z",
"structure_string": "Ca3 Mn2 Sb2 O12\n1.0\n0.000000 5.351631 0.004136\n7.705238 0.000000 0.000000\n0.000000 -0.031712 -5.408690\nCa Mn Sb O\n3 2 2 12\ndirect\n0.557748 0.000000 0.489291 Ca\n0.450046 0.500000 0.508711 Ca\n0.958997 0.500000 0.992487 Ca\n0.999557 0.757533 0.498262 Mn\n0.999557 0.242467 0.498262 Mn\n0.491154 0.757525 0.000898 Sb\n0.491154 0.242476 0.000898 Sb\n0.304154 0.780027 0.317094 O\n0.990292 0.000000 0.578786 O\n0.709713 0.290426 0.705411 O\n0.518901 0.500000 0.080970 O\n0.794960 0.206089 0.214041 O\n0.304154 0.219973 0.317094 O\n0.794960 0.793911 0.214041 O\n0.462878 0.000000 0.902971 O\n0.208425 0.307467 0.781476 O\n0.709713 0.709575 0.705411 O\n0.208425 0.692533 0.781476 O\n0.006278 0.500000 0.418865 O\n",
"nsites": 19,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.95581407486122,
"density_atomic": 0.08519051816875241,
"volume": 223.0295155895546,
"volume_molar": 7.069027034289011,
"formula_full": "Ca3 Mn2 Sb2 O12",
"formula_reduced": "Ca3Mn2(SbO6)2",
"formula_anonymous": "A2B2C3D12",
"energy_above_hull": 2.4942636811978214,
"spacegroup": 6
},
{
"id": "jvasp-3045",
"created_at": "2022-09-04T14:36:59.210306Z",
"updated_at": "2022-09-04T14:36:59.210321Z",
"structure_string": "K4 Ag2 P2\n1.0\n5.949325 0.000000 0.000000\n0.000000 6.033710 -1.473778\n0.000000 0.008299 6.211088\nK Ag P\n4 2 2\ndirect\n0.749999 0.312209 0.968548 K\n0.749999 0.968548 0.312209 K\n0.250000 0.687791 0.031452 K\n0.250000 0.031452 0.687791 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.749999 0.756577 0.756576 P\n0.250000 0.243424 0.243424 P\n",
"nsites": 8,
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"elements": [
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"Ag",
"P"
],
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"density": 3.231874373639634,
"density_atomic": 0.035869759224484064,
"volume": 223.02909673671135,
"volume_molar": 16.788907676551652,
"formula_full": "K4 Ag2 P2",
"formula_reduced": "K2AgP",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1014846899999999,
"spacegroup": 63
},
{
"id": "jvasp-95422",
"created_at": "2022-09-04T14:36:09.904237Z",
"updated_at": "2022-09-04T14:36:09.904264Z",
"structure_string": "Tl4 Fe4 O12\n1.0\n5.388208 -0.000000 0.000000\n-0.000000 5.410033 0.000000\n0.000000 0.000000 7.650446\nTl Fe O\n4 4 12\ndirect\n0.992513 0.028892 0.250000 Tl\n0.492512 0.471107 0.750000 Tl\n0.507488 0.528892 0.250000 Tl\n0.007488 0.971107 0.750000 Tl\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.784850 0.782789 0.045800 O\n0.284850 0.717210 0.954201 O\n0.284850 0.717210 0.545800 O\n0.784850 0.782789 0.454200 O\n0.215151 0.217210 0.954201 O\n0.587187 0.018749 0.750000 O\n0.912814 0.518749 0.750000 O\n0.412813 0.981250 0.250000 O\n0.215151 0.217210 0.545800 O\n0.087187 0.481250 0.250000 O\n0.715151 0.282789 0.045800 O\n0.715151 0.282789 0.454200 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 9.18011333529446,
"density_atomic": 0.08968069701502185,
"volume": 223.01343171596812,
"volume_molar": 6.715091385821042,
"formula_full": "Tl4 Fe4 O12",
"formula_reduced": "TlFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-3030",
"created_at": "2022-09-04T14:36:54.278407Z",
"updated_at": "2022-09-04T14:36:54.278417Z",
"structure_string": "K4 P2 Au2\n1.0\n6.104464 0.009580 0.000000\n-1.658141 5.874958 0.000000\n0.000000 0.000000 6.215611\nK P Au\n4 2 2\ndirect\n0.973439 0.319768 0.750000 K\n0.026561 0.680232 0.250000 K\n0.680232 0.026560 0.250000 K\n0.319768 0.973440 0.750000 K\n0.246626 0.246626 0.250000 P\n0.753374 0.753374 0.750000 P\n0.500000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 8,
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],
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"density_atomic": 0.035872491224452366,
"volume": 223.01211114512245,
"volume_molar": 16.787629056258652,
"formula_full": "K4 P2 Au2",
"formula_reduced": "K2PAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.2414997675,
"spacegroup": 63
},
{
"id": "jvasp-66404",
"created_at": "2022-09-04T14:35:42.098918Z",
"updated_at": "2022-09-04T14:35:42.098945Z",
"structure_string": "Ba4 Ga1 Ru1\n1.0\n0.000000 4.813178 4.813178\n4.813178 0.000000 4.813178\n4.813178 4.813178 -0.000000\nBa Ga Ru\n4 1 1\ndirect\n0.123872 0.625376 0.625376 Ba\n0.625376 0.625376 0.625376 Ba\n0.625376 0.123872 0.625376 Ba\n0.625376 0.625376 0.123872 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Ru\n",
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"density_atomic": 0.026904534716642423,
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"volume_molar": 22.38336705475477,
"formula_full": "Ba4 Ga1 Ru1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-38793",
"created_at": "2022-09-04T14:37:55.543476Z",
"updated_at": "2022-09-04T14:37:55.543486Z",
"structure_string": "Yb4 Fe4 B16\n1.0\n3.338732 0.000000 0.000000\n0.000000 5.874298 0.000000\n0.000000 -0.000000 11.370627\nYb Fe B\n4 4 16\ndirect\n0.000000 0.126035 0.151035 Yb\n0.000000 0.873966 0.848965 Yb\n0.000000 0.626035 0.348965 Yb\n0.000000 0.373965 0.651036 Yb\n0.000000 0.126863 0.417106 Fe\n0.000000 0.873137 0.582894 Fe\n0.000000 0.626864 0.082894 Fe\n0.000000 0.373137 0.917106 Fe\n0.500000 0.612154 0.953515 B\n0.500000 0.387846 0.046485 B\n0.500000 0.220697 0.817433 B\n0.500000 0.779303 0.182568 B\n0.500000 0.720697 0.682568 B\n0.500000 0.279303 0.317432 B\n0.500000 0.024914 0.690405 B\n0.500000 0.138693 0.967908 B\n0.500000 0.524914 0.809595 B\n0.500000 0.475086 0.190405 B\n0.500000 0.887846 0.453515 B\n0.500000 0.861307 0.032092 B\n0.500000 0.638694 0.532093 B\n0.500000 0.361307 0.467908 B\n0.500000 0.975086 0.309595 B\n0.500000 0.112154 0.546485 B\n",
"nsites": 24,
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],
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"volume": 223.00877246135357,
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"formula_full": "Yb4 Fe4 B16",
"formula_reduced": "YbFeB4",
"formula_anonymous": "ABC4",
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"spacegroup": 55
},
{
"id": "jvasp-23727",
"created_at": "2022-09-04T14:37:36.928486Z",
"updated_at": "2022-09-04T14:37:36.928498Z",
"structure_string": "Ho4 Ge4 Ru4\n1.0\n4.417054 -0.000000 0.000000\n-0.000000 6.983266 0.000000\n0.000000 0.000000 7.228944\nHo Ge Ru\n4 4 4\ndirect\n0.250000 0.485983 0.191974 Ho\n0.749999 0.514017 0.808025 Ho\n0.250000 0.985984 0.308025 Ho\n0.749999 0.014017 0.691974 Ho\n0.250000 0.795809 0.893593 Ge\n0.749999 0.204192 0.106406 Ge\n0.250000 0.295808 0.606406 Ge\n0.749999 0.704192 0.393593 Ge\n0.749999 0.843285 0.063339 Ru\n0.250000 0.156715 0.936660 Ru\n0.749999 0.343285 0.436661 Ru\n0.250000 0.656716 0.563339 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ru"
],
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"density": 10.087454769440725,
"density_atomic": 0.053816455659531595,
"volume": 222.98012481382437,
"volume_molar": 11.190147485926827,
"formula_full": "Ho4 Ge4 Ru4",
"formula_reduced": "HoGeRu",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-57627",
"created_at": "2022-09-04T14:37:18.046284Z",
"updated_at": "2022-09-04T14:37:18.046311Z",
"structure_string": "Li8 Bi2 Pd1 O10\n1.0\n4.190368 0.000000 0.814926\n1.932621 4.790238 1.243365\n0.012999 0.020221 11.114116\nLi Bi Pd O\n8 2 1 10\ndirect\n0.620433 0.222347 0.536788 Li\n0.249973 0.407603 0.092451 Li\n0.079596 0.454231 0.386576 Li\n0.920404 0.545769 0.613425 Li\n0.750027 0.592397 0.907550 Li\n0.379568 0.777653 0.463213 Li\n0.545614 0.712091 0.196682 Li\n0.454386 0.287909 0.803319 Li\n0.185445 0.910178 0.718931 Bi\n0.814555 0.089822 0.281070 Bi\n0.000000 0.000000 0.000000 Pd\n0.962195 0.244491 0.831120 O\n0.673751 0.908192 0.744306 O\n0.326249 0.091808 0.255695 O\n0.405987 0.547796 0.640229 O\n0.594013 0.452204 0.359772 O\n0.211556 0.665336 0.911554 O\n0.037805 0.755510 0.168881 O\n0.131155 0.187991 0.549700 O\n0.868845 0.812009 0.450301 O\n0.788445 0.334664 0.088447 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Li-O-Pd",
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"density_atomic": 0.09418398505314618,
"volume": 222.96784308022336,
"volume_molar": 6.394017790393795,
"formula_full": "Li8 Bi2 Pd1 O10",
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"formula_anonymous": "AB2C8D10",
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"spacegroup": 12
}
]
}