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{
"id": "jvasp-86900",
"created_at": "2022-09-04T14:35:53.960443Z",
"updated_at": "2022-09-04T14:35:53.960475Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249572 -0.000047 0.000034\n-0.000094 6.165831 -0.230376\n0.000083 0.001405 11.541648\nHg C Se N\n2 4 4 4\ndirect\n0.499999 -0.000001 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214779 0.449010 0.628474 C\n0.785221 0.550988 0.371526 C\n0.644708 0.837264 0.843009 C\n0.855287 0.837292 0.343005 C\n0.355292 0.162735 0.156991 Se\n0.144713 0.162707 0.656995 Se\n0.285218 0.449029 0.128473 Se\n0.714782 0.550970 0.871527 Se\n0.750152 0.364796 0.883174 N\n0.249848 0.635202 0.116825 N\n0.749848 0.364814 0.383180 N\n0.250152 0.635185 0.616819 N\n",
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"volume_molar": 13.008567525365685,
"formula_full": "Hg2 C4 Se4 N4",
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"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-14224",
"created_at": "2022-09-04T14:36:05.423477Z",
"updated_at": "2022-09-04T14:36:05.423493Z",
"structure_string": "Rb2 Te12\n1.0\n6.689890 -0.108697 -1.723258\n-3.055845 6.179616 -0.458497\n-0.025734 -0.016009 12.476417\nRb Te\n2 12\ndirect\n0.873793 0.623794 0.250000 Rb\n0.126206 0.376206 0.750000 Rb\n0.156330 0.228401 0.349964 Te\n0.378436 0.806367 0.150036 Te\n0.537004 0.760067 0.406989 Te\n0.853078 0.130015 0.093011 Te\n0.462996 0.239933 0.593011 Te\n0.146922 0.869985 0.906989 Te\n0.816122 0.223586 0.442620 Te\n0.280966 0.373503 0.057379 Te\n0.183878 0.776414 0.557379 Te\n0.719034 0.626497 0.942621 Te\n0.621563 0.193634 0.849964 Te\n0.843669 0.771599 0.650036 Te\n",
"nsites": 14,
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"elements": [
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"Te"
],
"chemical_system": "Rb-Te",
"density": 5.528705997164173,
"density_atomic": 0.027384718377265964,
"volume": 511.23403232155977,
"volume_molar": 21.990880742448727,
"formula_full": "Rb2 Te12",
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"spacegroup": 15
},
{
"id": "jvasp-86090",
"created_at": "2022-09-04T14:36:07.201224Z",
"updated_at": "2022-09-04T14:36:07.201267Z",
"structure_string": "U12 Mn2\n1.0\n5.021917 0.000000 1.808300\n2.510958 7.184908 0.904150\n0.076802 0.000000 7.664163\nU Mn\n12 2\ndirect\n0.098642 0.683660 0.119058 U\n0.901358 0.316340 0.880942 U\n0.093670 0.312659 0.500000 U\n0.593671 0.500000 0.312658 U\n0.598642 0.119058 0.683659 U\n0.282301 0.316340 0.119058 U\n0.782301 0.119058 0.316340 U\n0.906330 0.687342 0.500000 U\n0.401358 0.880943 0.316340 U\n0.217699 0.880943 0.683659 U\n0.406330 0.500000 0.687341 U\n0.717700 0.683660 0.880942 U\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n",
"nsites": 14,
"nelements": 2,
"elements": [
"U",
"Mn"
],
"chemical_system": "Mn-U",
"density": 17.875876400737667,
"density_atomic": 0.050809214612332475,
"volume": 275.540570875148,
"volume_molar": 11.852457877863555,
"formula_full": "U12 Mn2",
"formula_reduced": "U6Mn",
"formula_anonymous": "AB6",
"energy_above_hull": 6.531034748768473,
"spacegroup": 140
},
{
"id": "jvasp-86792",
"created_at": "2022-09-04T14:35:55.811451Z",
"updated_at": "2022-09-04T14:35:55.811470Z",
"structure_string": "Na4 Be2 H8\n1.0\n4.981859 0.000000 0.000000\n0.000000 4.962339 -0.853129\n0.000000 -0.168021 6.688549\nNa Be H\n4 2 8\ndirect\n0.250000 0.722742 0.028864 Na\n0.750000 0.277259 0.971136 Na\n0.750000 0.248085 0.463058 Na\n0.250000 0.751916 0.536942 Na\n0.250000 0.280108 0.217946 Be\n0.750000 0.719892 0.782055 Be\n0.750000 0.930887 0.660984 H\n0.750000 0.825748 0.998726 H\n0.520262 0.545960 0.735797 H\n0.250000 0.069114 0.339016 H\n0.979738 0.545960 0.735797 H\n0.020262 0.454040 0.264203 H\n0.479738 0.454040 0.264203 H\n0.250000 0.174252 0.001274 H\n",
"nsites": 14,
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"elements": [
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"H"
],
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"density": 1.190621755571129,
"density_atomic": 0.08503504396711636,
"volume": 164.63800507251923,
"volume_molar": 7.081951721373606,
"formula_full": "Na4 Be2 H8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
},
{
"id": "jvasp-87932",
"created_at": "2022-09-04T14:36:05.465962Z",
"updated_at": "2022-09-04T14:36:05.465973Z",
"structure_string": "Sm3 Co6 Sn5\n1.0\n4.180057 0.000000 1.141576\n1.595691 7.661528 2.380876\n0.011925 0.002835 8.180078\nSm Co Sn\n3 6 5\ndirect\n0.682809 0.317192 0.317192 Sm\n0.317193 0.682809 0.682808 Sm\n0.000000 0.000000 0.000000 Sm\n0.893419 0.380360 0.832807 Co\n0.106582 0.619641 0.167194 Co\n0.893419 0.832807 0.380360 Co\n0.500000 0.697186 0.302815 Co\n0.500001 0.302815 0.697186 Co\n0.106583 0.167194 0.619641 Co\n0.675805 0.984173 0.664219 Sn\n0.324196 0.335782 0.015827 Sn\n0.675805 0.664219 0.984173 Sn\n0.000000 0.500000 0.500000 Sn\n0.324197 0.015827 0.335782 Sn\n",
"nsites": 14,
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"elements": [
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"Co",
"Sn"
],
"chemical_system": "Co-Sm-Sn",
"density": 8.867140351644125,
"density_atomic": 0.05346679635972878,
"volume": 261.84475138190265,
"volume_molar": 11.263328214921588,
"formula_full": "Sm3 Co6 Sn5",
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"formula_anonymous": "A3B5C6",
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"spacegroup": 71
},
{
"id": "jvasp-85502",
"created_at": "2022-09-04T14:36:02.908844Z",
"updated_at": "2022-09-04T14:36:02.908874Z",
"structure_string": "La2 H6 O6\n1.0\n6.528257 -0.000247 0.000000\n-3.264343 5.653904 0.000000\n0.000000 0.000000 3.844111\nLa H O\n2 6 6\ndirect\n0.333338 0.666669 0.316226 La\n0.666662 0.333330 0.816226 La\n0.866916 0.727208 0.348869 H\n0.860313 0.133108 0.348864 H\n0.272760 0.139694 0.348839 H\n0.133084 0.272791 0.848869 H\n0.139688 0.866890 0.848864 H\n0.727240 0.860305 0.848839 H\n0.918786 0.612475 0.306925 O\n0.693694 0.081223 0.306930 O\n0.387509 0.306303 0.306920 O\n0.081215 0.387523 0.806925 O\n0.306307 0.918775 0.806930 O\n0.612491 0.693696 0.806920 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
],
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"density": 4.445645373159633,
"density_atomic": 0.09867245416039237,
"volume": 141.88356942296133,
"volume_molar": 6.103163047116465,
"formula_full": "La2 H6 O6",
"formula_reduced": "La(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4519622142857145,
"spacegroup": 173
},
{
"id": "jvasp-86716",
"created_at": "2022-09-04T14:36:05.368052Z",
"updated_at": "2022-09-04T14:36:05.368078Z",
"structure_string": "Ba2 Cu4 P8\n1.0\n5.296645 -0.000000 1.517275\n2.648321 5.166906 0.758638\n0.016128 -0.000000 9.947344\nBa Cu P\n2 4 8\ndirect\n0.125000 0.750001 0.750000 Ba\n0.874999 0.250000 0.250001 Ba\n0.253077 0.250000 0.493844 Cu\n0.746922 0.750001 0.506156 Cu\n0.496922 0.250000 0.006156 Cu\n0.503077 0.750001 0.993844 Cu\n0.828320 0.370143 0.858543 P\n0.313137 0.129857 0.858542 P\n0.442994 0.870144 0.358543 P\n0.557005 0.129857 0.641458 P\n0.198463 0.629858 0.358543 P\n0.686862 0.870144 0.141458 P\n0.801536 0.370143 0.641458 P\n0.171679 0.629858 0.141458 P\n",
"nsites": 14,
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"P"
],
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"density": 4.739422060612653,
"density_atomic": 0.05145069267734908,
"volume": 272.10518015364704,
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"formula_full": "Ba2 Cu4 P8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 70
},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
"nsites": 14,
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],
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"density": 3.1097765607968237,
"density_atomic": 0.03920827621791219,
"volume": 357.06747019916526,
"volume_molar": 15.35936118826056,
"formula_full": "K2 La2 Si2 S8",
"formula_reduced": "KLaSiS4",
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"spacegroup": 11
},
{
"id": "jvasp-43979",
"created_at": "2022-09-04T14:36:03.723187Z",
"updated_at": "2022-09-04T14:36:03.723215Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.192518 -0.002047 -0.002628\n0.003446 5.179618 0.031453\n0.009092 1.195983 9.596041\nLi Mn F\n4 2 8\ndirect\n0.000787 0.265815 0.077999 Li\n0.000924 0.230697 0.423040 Li\n0.999849 0.730720 0.923053 Li\n0.999934 0.765827 0.578009 Li\n0.500045 0.248271 0.750524 Mn\n0.500730 0.748260 0.250528 Mn\n0.500795 0.106229 0.131204 F\n0.000074 0.119292 0.621503 F\n0.500934 0.390291 0.369851 F\n0.000703 0.619257 0.121511 F\n0.000035 0.377261 0.879552 F\n0.499924 0.606265 0.631223 F\n0.000725 0.877257 0.379546 F\n0.499841 0.890289 0.869848 F\n",
"nsites": 14,
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],
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"density": 3.0331490570621162,
"density_atomic": 0.08829440258639186,
"volume": 158.5604476603335,
"volume_molar": 6.820523819851007,
"formula_full": "Li4 Mn2 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 65
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{
"id": "jvasp-60918",
"created_at": "2022-09-04T14:35:58.973995Z",
"updated_at": "2022-09-04T14:35:58.974020Z",
"structure_string": "Fe2 B4 O8\n1.0\n2.778344 4.828477 0.021008\n-2.778344 4.828477 0.021008\n0.000000 1.449815 4.198071\nFe B O\n2 4 8\ndirect\n0.371532 0.628470 0.750000 Fe\n0.628469 0.371531 0.250001 Fe\n0.921970 0.709525 0.370989 B\n0.290476 0.078030 0.129012 B\n0.078031 0.290476 0.629012 B\n0.709525 0.921971 0.870989 B\n0.497827 0.799706 0.020833 O\n0.200295 0.502173 0.479168 O\n0.502174 0.200295 0.979168 O\n0.799706 0.497828 0.520833 O\n0.953579 0.772338 0.027248 O\n0.227662 0.046421 0.472753 O\n0.046422 0.227663 0.972752 O\n0.772339 0.953580 0.527248 O\n",
"nsites": 14,
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],
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"density": 4.1773798044245085,
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"volume": 112.46642912006132,
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"spacegroup": 15
},
{
"id": "jvasp-86297",
"created_at": "2022-09-04T14:35:59.077028Z",
"updated_at": "2022-09-04T14:35:59.077059Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249415 0.000036 -0.000045\n0.000036 6.165178 -0.229561\n-0.000142 -0.002242 11.542277\nHg C Se N\n2 4 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214667 0.449073 0.628488 C\n0.785333 0.550928 0.371512 C\n0.644723 0.837252 0.842996 C\n0.855291 0.837260 0.342992 C\n0.355277 0.162749 0.157004 Se\n0.144710 0.162741 0.657008 Se\n0.285329 0.449090 0.128488 Se\n0.714671 0.550912 0.871512 Se\n0.749942 0.364706 0.883148 N\n0.250058 0.635295 0.116852 N\n0.750060 0.364724 0.383150 N\n0.249940 0.635278 0.616850 N\n",
"nsites": 14,
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"elements": [
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"N"
],
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"density": 4.508961538784856,
"density_atomic": 0.04629828645780099,
"volume": 302.38700114226543,
"volume_molar": 13.007264891950024,
"formula_full": "Hg2 C4 Se4 N4",
"formula_reduced": "HgC2(SeN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.8878439761904753,
"spacegroup": 1
},
{
"id": "jvasp-43333",
"created_at": "2022-09-04T14:36:05.340529Z",
"updated_at": "2022-09-04T14:36:05.340548Z",
"structure_string": "Li2 Mn3 Co1 O8\n1.0\n0.010826 4.057569 4.057569\n4.057569 0.010826 4.057569\n4.057569 4.057569 0.010826\nLi Mn Co O\n2 3 1 8\ndirect\n0.124773 0.124773 0.124773 Li\n0.875228 0.875228 0.875228 Li\n0.500000 0.000001 0.500000 Mn\n0.500000 0.500000 0.000001 Mn\n0.000001 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Co\n0.261664 0.261664 0.261664 O\n0.710873 0.262242 0.262242 O\n0.262242 0.710873 0.262242 O\n0.262242 0.262242 0.710873 O\n0.737759 0.737759 0.289127 O\n0.737759 0.289127 0.737759 O\n0.289127 0.737759 0.737759 O\n0.738337 0.738337 0.738337 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.10520633542601962,
"volume": 133.0718339661655,
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"formula_full": "Li2 Mn3 Co1 O8",
"formula_reduced": "Li2Mn3CoO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
}
]
}