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{
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"results": [
{
"id": "jvasp-23370",
"created_at": "2022-09-04T14:37:31.930826Z",
"updated_at": "2022-09-04T14:37:31.930848Z",
"structure_string": "Na5 Os1 O6\n1.0\n5.501837 0.019328 -0.998498\n-1.533626 4.658151 -2.781404\n0.010713 0.001899 5.637949\nNa Os O\n5 1 6\ndirect\n-0.000001 0.666501 0.333499 Na\n0.500000 0.175042 0.824958 Na\n0.500000 0.500000 0.500000 Na\n-0.000001 0.333499 0.666501 Na\n0.500000 0.824958 0.175043 Na\n0.000000 0.000000 0.000000 Os\n0.208045 0.795198 0.795198 O\n0.791954 0.204803 0.204802 O\n0.216514 0.071479 0.352805 O\n0.783485 0.647195 0.928522 O\n0.783485 0.928522 0.647195 O\n0.216514 0.352805 0.071479 O\n",
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{
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"updated_at": "2022-09-04T14:37:31.914093Z",
"structure_string": "Ti1 Cr2 Se4\n1.0\n0.000000 3.637636 0.000000\n-0.060604 0.000000 6.468940\n5.933388 -1.818818 -3.134306\nTi Cr Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.259007 0.275622 0.518014 Cr\n0.740994 0.724378 0.481987 Cr\n0.123913 0.450553 0.247826 Se\n0.876088 0.549447 0.752175 Se\n0.367631 0.031988 0.735262 Se\n0.632370 0.968011 0.264739 Se\n",
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"elements": [
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"volume": 138.93142960523204,
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"formula_full": "Ti1 Cr2 Se4",
"formula_reduced": "Ti(CrSe2)2",
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"spacegroup": 12
},
{
"id": "jvasp-35500",
"created_at": "2022-09-04T14:37:31.948148Z",
"updated_at": "2022-09-04T14:37:31.948175Z",
"structure_string": "V1 Cr2 Te4\n1.0\n-0.000000 4.004206 0.000000\n0.021969 0.000000 6.963861\n6.148711 -2.002103 -3.366734\nV Cr Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.258530 0.276732 0.517058 Cr\n0.741472 0.723268 0.482942 Cr\n0.120227 0.452774 0.240452 Te\n0.879775 0.547226 0.759548 Te\n0.369276 0.031325 0.738550 Te\n0.630726 0.968675 0.261450 Te\n",
"nsites": 7,
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"elements": [
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"Cr",
"Te"
],
"chemical_system": "Cr-Te-V",
"density": 6.43262882972851,
"density_atomic": 0.040756596874609516,
"volume": 171.7513368826152,
"volume_molar": 14.775867520361261,
"formula_full": "V1 Cr2 Te4",
"formula_reduced": "V(CrTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.838931438095239,
"spacegroup": 12
},
{
"id": "jvasp-21826",
"created_at": "2022-09-04T14:37:32.026389Z",
"updated_at": "2022-09-04T14:37:32.026400Z",
"structure_string": "Ba1 Er2 F8\n1.0\n4.237093 0.005324 -0.392491\n-0.811331 5.734136 -2.441276\n0.004188 -0.001691 6.284774\nBa Er F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.324270 0.675730 Er\n0.500000 0.675730 0.324269 Er\n0.000000 0.738789 0.261212 F\n1.000000 0.261212 0.738787 F\n0.223445 0.393732 0.393731 F\n0.436915 0.671755 0.952666 F\n0.563085 0.047333 0.328245 F\n0.563085 0.328245 0.047333 F\n0.436915 0.952668 0.671754 F\n0.776555 0.606268 0.606268 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Er",
"F"
],
"chemical_system": "Ba-Er-F",
"density": 6.783263242408261,
"density_atomic": 0.07203017227271097,
"volume": 152.7137816407446,
"volume_molar": 8.36058080938607,
"formula_full": "Ba1 Er2 F8",
"formula_reduced": "BaEr2F8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-35131",
"created_at": "2022-09-04T14:37:32.719229Z",
"updated_at": "2022-09-04T14:37:32.719257Z",
"structure_string": "Ca10 Si4 N12\n1.0\n-3.086642 -5.004027 0.501728\n-3.086642 5.004027 0.501728\n-0.018214 0.000000 -12.017490\nCa Si N\n10 4 12\ndirect\n0.729892 0.379371 0.261439 Ca\n0.379371 0.729892 0.261439 Ca\n0.270107 0.620628 0.738561 Ca\n0.620628 0.270107 0.738561 Ca\n0.089979 0.089979 0.207056 Ca\n0.910020 0.910020 0.792944 Ca\n0.811995 0.188004 0.500000 Ca\n0.188004 0.811995 0.500000 Ca\n0.758796 0.241203 -0.000000 Ca\n0.241203 0.758796 -0.000000 Ca\n0.323408 0.323408 0.931171 Si\n0.676590 0.676590 0.068828 Si\n0.349037 0.349037 0.425141 Si\n0.650962 0.650962 0.574859 Si\n0.356294 0.356294 0.574863 N\n0.093661 0.388359 0.362120 N\n0.388359 0.093661 0.362120 N\n0.906338 0.611639 0.637879 N\n0.611639 0.906338 0.637879 N\n0.947416 0.657319 0.127394 N\n0.657319 0.947416 0.127394 N\n0.052583 0.342679 0.872606 N\n0.342679 0.052583 0.872606 N\n0.390182 0.390182 0.085161 N\n0.609817 0.609817 0.914839 N\n0.643705 0.643705 0.425137 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 3.0462715580182063,
"density_atomic": 0.07001912782010972,
"volume": 371.3271045991624,
"volume_molar": 8.600708045766922,
"formula_full": "Ca10 Si4 N12",
"formula_reduced": "Ca5(SiN3)2",
"formula_anonymous": "A2B5C6",
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{
"id": "jvasp-35455",
"created_at": "2022-09-04T14:37:32.303656Z",
"updated_at": "2022-09-04T14:37:32.303685Z",
"structure_string": "V2 Cr1 Te4\n1.0\n0.000000 3.952572 0.000000\n0.113541 0.000000 6.826377\n6.272964 -1.976286 -3.298235\nV Cr Te\n2 1 4\ndirect\n0.257156 0.296897 0.514312 V\n0.742842 0.703104 0.485687 V\n0.000000 0.000000 0.000000 Cr\n0.111920 0.452557 0.223840 Te\n0.888078 0.547444 0.776159 Te\n0.362773 0.022177 0.725547 Te\n0.637225 0.977824 0.274452 Te\n",
"nsites": 7,
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"elements": [
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"Cr",
"Te"
],
"chemical_system": "Cr-Te-V",
"density": 6.460636959312539,
"density_atomic": 0.040999040353939656,
"volume": 170.73570355720193,
"volume_molar": 14.688491993987181,
"formula_full": "V2 Cr1 Te4",
"formula_reduced": "V2CrTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.761568123809524,
"spacegroup": 12
},
{
"id": "jvasp-29808",
"created_at": "2022-09-04T14:37:32.319526Z",
"updated_at": "2022-09-04T14:37:32.319544Z",
"structure_string": "Mn1 H2 O2\n1.0\n2.993012 -0.133559 -0.070526\n-1.591811 2.773065 -0.001559\n-0.080288 -0.037791 4.490585\nMn H O\n1 2 2\ndirect\n0.012513 0.924770 0.977926 Mn\n0.649510 0.243544 0.533534 H\n0.375461 0.606023 0.422308 H\n0.685141 0.260856 0.751820 O\n0.339899 0.588694 0.204018 O\n",
"nsites": 5,
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"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.0695582652644955,
"density_atomic": 0.13775549154291486,
"volume": 36.29619366892792,
"volume_molar": 4.371615746530095,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.849408848275861,
"spacegroup": 12
},
{
"id": "jvasp-33028",
"created_at": "2022-09-04T14:37:32.497883Z",
"updated_at": "2022-09-04T14:37:32.497905Z",
"structure_string": "Zn1 H8 N4 Cl2\n1.0\n4.320118 3.963358 -1.230077\n-4.320118 3.963358 1.230077\n-0.021841 0.000000 4.138302\nZn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.003350 0.323952 0.452048 H\n0.676048 0.996651 0.452048 H\n0.996651 0.676048 0.547952 H\n0.323952 0.003350 0.547952 H\n0.255375 0.364030 0.709244 H\n0.635970 0.744625 0.709244 H\n0.744625 0.635970 0.290756 H\n0.364030 0.255375 0.290756 H\n0.139975 0.242898 0.606578 N\n0.757102 0.860025 0.606578 N\n0.860025 0.757102 0.393421 N\n0.242898 0.139975 0.393421 N\n0.708730 0.291271 0.978195 Cl\n0.291271 0.708730 0.021805 Cl\n",
"nsites": 15,
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"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Zn",
"density": 2.3517999798314695,
"density_atomic": 0.10600669575142507,
"volume": 141.50049573447205,
"volume_molar": 5.6809060194851355,
"formula_full": "Zn1 H8 N4 Cl2",
"formula_reduced": "ZnH8(N2Cl)2",
"formula_anonymous": "AB2C4D8",
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"spacegroup": 12
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{
"id": "jvasp-20258",
"created_at": "2022-09-04T14:37:33.119902Z",
"updated_at": "2022-09-04T14:37:33.119914Z",
"structure_string": "Nb2 Sb4\n1.0\n3.581292 -0.000000 0.895206\n1.626278 5.151407 1.105158\n0.004988 0.002200 7.591156\nNb Sb\n2 4\ndirect\n0.848089 0.113611 0.190211 Nb\n0.151911 0.886390 0.809791 Nb\n0.594403 0.699418 0.111776 Sb\n0.405597 0.300583 0.888225 Sb\n0.148804 0.238566 0.463826 Sb\n0.851196 0.761435 0.536175 Sb\n",
"nsites": 6,
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],
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"density": 7.979653510453848,
"density_atomic": 0.04285151182786663,
"volume": 140.0183971128449,
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"formula_full": "Nb2 Sb4",
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"spacegroup": 12
},
{
"id": "jvasp-11283",
"created_at": "2022-09-04T14:37:33.353707Z",
"updated_at": "2022-09-04T14:37:33.353735Z",
"structure_string": "Ca2 Fe3 O8\n1.0\n4.705596 0.001886 -1.466221\n-0.855840 5.086572 -2.740136\n-0.001851 -0.013057 6.201218\nCa Fe O\n2 3 8\ndirect\n0.669649 0.724584 0.449167 Ca\n0.330351 0.275417 0.550833 Ca\n0.500000 0.999999 -0.000000 Fe\n1.000000 0.743652 0.000000 Fe\n1.000000 0.256349 0.000000 Fe\n0.036742 0.398163 0.796327 O\n0.963259 0.601835 0.203673 O\n0.100426 0.903639 0.807279 O\n0.899575 0.096359 0.192720 O\n0.389590 0.320560 0.199002 O\n0.389590 0.878443 0.199002 O\n0.610412 0.121556 0.800998 O\n0.610412 0.679440 0.800998 O\n",
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"volume": 148.23981399357862,
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"formula_full": "Ca2 Fe3 O8",
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"spacegroup": 12
},
{
"id": "jvasp-40994",
"created_at": "2022-09-04T14:37:33.453104Z",
"updated_at": "2022-09-04T14:37:33.453131Z",
"structure_string": "Sr1 Ni2 P2 H4 O10\n1.0\n-4.481253 -3.011150 -0.006255\n4.481253 -3.011150 0.006255\n-3.037094 0.000000 6.772364\nSr Ni P H O\n1 2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.499998 Ni\n0.999999 0.500000 0.500000 Ni\n0.586399 0.413601 0.222549 P\n0.413601 0.586399 0.777451 P\n0.255280 0.744720 0.207464 H\n0.073840 0.926160 0.365868 H\n0.926160 0.073840 0.634132 H\n0.744720 0.255280 0.792535 H\n0.299338 0.700661 0.661728 O\n0.814736 0.185263 0.638991 O\n0.185263 0.814737 0.361009 O\n0.700661 0.299339 0.338272 O\n0.703526 0.296474 0.003303 O\n0.265680 0.307247 0.272658 O\n0.296474 0.703526 0.996697 O\n0.307248 0.265680 0.727342 O\n0.692752 0.734320 0.272658 O\n0.734321 0.692753 0.727342 O\n",
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"density_atomic": 0.10389142262685175,
"volume": 182.88324020975784,
"volume_molar": 5.796571658884493,
"formula_full": "Sr1 Ni2 P2 H4 O10",
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{
"id": "jvasp-56342",
"created_at": "2022-09-04T14:37:33.475634Z",
"updated_at": "2022-09-04T14:37:33.475660Z",
"structure_string": "Sr4 P12\n1.0\n6.720868 -0.006347 1.339519\n2.598656 6.198154 1.339519\n0.002508 0.001666 8.613095\nSr P\n4 12\ndirect\n0.042042 0.042042 0.259377 Sr\n0.707045 0.707044 0.225149 Sr\n0.292956 0.292956 0.774851 Sr\n0.957959 0.957958 0.740623 Sr\n0.359969 0.837658 0.977399 P\n0.094624 0.605141 0.487618 P\n0.324993 0.324993 0.161601 P\n0.394860 0.905376 0.512382 P\n0.418931 0.418930 0.365170 P\n0.675008 0.675007 0.838398 P\n0.605142 0.094624 0.487618 P\n0.581071 0.581070 0.634829 P\n0.640033 0.162342 0.022600 P\n0.905377 0.394859 0.512382 P\n0.837659 0.359968 0.977399 P\n0.162343 0.640032 0.022600 P\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.3412047213671223,
"density_atomic": 0.04457973152357594,
"volume": 358.90750018398876,
"volume_molar": 13.508696787048164,
"formula_full": "Sr4 P12",
"formula_reduced": "SrP3",
"formula_anonymous": "AB3",
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"spacegroup": 12
}
]
}