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{
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"results": [
{
"id": "jvasp-86300",
"created_at": "2022-09-04T14:36:04.454490Z",
"updated_at": "2022-09-04T14:36:04.454512Z",
"structure_string": "Ti8 Fe2 Bi4\n1.0\n4.701827 0.000004 1.564062\n2.350919 7.448467 0.782035\n-0.000138 0.000004 7.849716\nTi Fe Bi\n8 2 4\ndirect\n0.579269 0.729523 0.111940 Ti\n0.920732 0.888060 0.270477 Ti\n0.308799 0.111938 0.270474 Ti\n0.808800 0.270473 0.111938 Ti\n0.691202 0.888061 0.729527 Ti\n0.079268 0.111939 0.729524 Ti\n0.420732 0.270476 0.888061 Ti\n0.191201 0.729526 0.888062 Ti\n0.250000 0.000001 -0.000001 Fe\n0.750001 -0.000001 0.000001 Fe\n0.360184 0.779630 0.500001 Bi\n0.139817 0.500000 0.220370 Bi\n0.639817 0.220369 0.500000 Bi\n0.860184 0.500000 0.779631 Bi\n",
"nsites": 14,
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"elements": [
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"Fe",
"Bi"
],
"chemical_system": "Bi-Fe-Ti",
"density": 8.036919202932069,
"density_atomic": 0.05092583100893319,
"volume": 274.90960329236805,
"volume_molar": 11.82531662358857,
"formula_full": "Ti8 Fe2 Bi4",
"formula_reduced": "Ti4FeBi2",
"formula_anonymous": "AB2C4",
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"spacegroup": 140
},
{
"id": "jvasp-86734",
"created_at": "2022-09-04T14:35:59.839579Z",
"updated_at": "2022-09-04T14:35:59.839610Z",
"structure_string": "Nb4 Br10\n1.0\n6.028954 0.000000 -0.000000\n-0.000000 8.180947 -2.500694\n0.000000 0.174000 8.552841\nNb Br\n4 10\ndirect\n0.000000 0.861868 0.861868 Nb\n0.500000 0.861868 0.861868 Nb\n0.500000 0.138132 0.138132 Nb\n0.000000 0.138132 0.138132 Nb\n0.250000 0.340103 0.025830 Br\n0.250000 0.251175 0.403199 Br\n0.749999 0.128905 0.871095 Br\n0.250000 0.871096 0.128905 Br\n0.749999 0.403199 0.251175 Br\n0.250000 0.596801 0.748826 Br\n0.749999 0.025830 0.340103 Br\n0.749999 0.748826 0.596801 Br\n0.250000 0.974170 0.659897 Br\n0.749999 0.659897 0.974170 Br\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
"chemical_system": "Br-Nb",
"density": 4.579664000449338,
"density_atomic": 0.03298220806506546,
"volume": 424.4712777380332,
"volume_molar": 18.25875559368208,
"formula_full": "Nb4 Br10",
"formula_reduced": "Nb2Br5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.6037027607142855,
"spacegroup": 63
},
{
"id": "jvasp-89320",
"created_at": "2022-09-04T14:36:00.612274Z",
"updated_at": "2022-09-04T14:36:00.612300Z",
"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Cd",
"Hg",
"Se",
"C",
"N"
],
"chemical_system": "C-Cd-Hg-N-Se",
"density": 4.014976447310407,
"density_atomic": 0.046186062326020565,
"volume": 303.1217491800032,
"volume_molar": 13.038870292709955,
"formula_full": "Cd1 Hg1 Se4 C4 N4",
"formula_reduced": "CdHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.147023629761905,
"spacegroup": 82
},
{
"id": "jvasp-43089",
"created_at": "2022-09-04T14:36:07.038176Z",
"updated_at": "2022-09-04T14:36:07.038202Z",
"structure_string": "Li1 Fe3 Sn2 S8\n1.0\n-5.079554 5.074099 -0.106094\n5.079554 -0.106094 5.074099\n5.079554 5.074099 -0.106094\nLi Fe Sn S\n1 3 2 8\ndirect\n0.987360 0.000001 0.012641 Li\n0.627280 0.252839 0.625559 Fe\n0.254407 0.500001 0.245594 Fe\n0.121604 0.747163 0.625558 Fe\n0.626418 0.257223 0.116362 Sn\n0.626419 0.742779 0.630803 Sn\n0.863237 0.259255 0.396017 S\n0.372812 0.220215 0.406975 S\n0.876311 0.293474 0.830219 S\n0.876311 0.706529 0.417163 S\n0.390282 0.240127 0.849844 S\n0.910032 0.759875 0.849844 S\n0.344731 0.740747 0.396017 S\n0.372813 0.779787 0.847402 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"S"
],
"chemical_system": "Fe-Li-S-Sn",
"density": 4.2453391663128786,
"density_atomic": 0.05354815273607633,
"volume": 261.4469273851898,
"volume_molar": 11.246215699879368,
"formula_full": "Li1 Fe3 Sn2 S8",
"formula_reduced": "LiFe3(SnS4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.3431478500000003,
"spacegroup": 44
},
{
"id": "jvasp-86690",
"created_at": "2022-09-04T14:35:56.174260Z",
"updated_at": "2022-09-04T14:35:56.174283Z",
"structure_string": "U12 Mn2\n1.0\n5.021646 -0.000000 1.808202\n2.510822 7.184843 0.904101\n0.076688 -0.000000 7.664054\nU Mn\n12 2\ndirect\n0.098650 0.683657 0.119043 U\n0.901351 0.316342 0.880956 U\n0.093667 0.312665 0.500000 U\n0.593668 0.500000 0.312665 U\n0.598651 0.119043 0.683657 U\n0.282307 0.316342 0.119043 U\n0.782308 0.119043 0.316342 U\n0.906334 0.687334 0.499999 U\n0.401350 0.880957 0.316342 U\n0.217694 0.880957 0.683657 U\n0.406333 0.500000 0.687334 U\n0.717694 0.683657 0.880956 U\n0.250000 0.000000 -0.000000 Mn\n0.750001 0.000000 -0.000000 Mn\n",
"nsites": 14,
"nelements": 2,
"elements": [
"U",
"Mn"
],
"chemical_system": "Mn-U",
"density": 17.877161883984506,
"density_atomic": 0.05081286838531148,
"volume": 275.52075773087023,
"volume_molar": 11.851605609693992,
"formula_full": "U12 Mn2",
"formula_reduced": "U6Mn",
"formula_anonymous": "AB6",
"energy_above_hull": 6.531036177339901,
"spacegroup": 140
},
{
"id": "jvasp-86774",
"created_at": "2022-09-04T14:35:59.274421Z",
"updated_at": "2022-09-04T14:35:59.274456Z",
"structure_string": "Tl1 V5 Se8\n1.0\n3.483277 -0.000025 -0.657727\n-0.399153 8.790727 -2.113966\n-0.032841 0.012746 9.379196\nTl V Se\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.147270 0.492042 0.294607 V\n0.791714 0.159719 0.583363 V\n0.208288 0.840282 0.416637 V\n0.500001 0.500000 -0.000000 V\n0.852732 0.507960 0.705393 V\n0.662944 0.997260 0.325942 Se\n0.260161 0.347426 0.520283 Se\n0.070998 0.678158 0.142014 Se\n0.739841 0.652576 0.479718 Se\n0.929004 0.321843 0.857986 Se\n0.586215 0.315758 0.172456 Se\n0.337058 0.002741 0.674058 Se\n0.413787 0.684244 0.827544 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"V",
"Se"
],
"chemical_system": "Se-Tl-V",
"density": 6.308767214825064,
"density_atomic": 0.048762946243180186,
"volume": 287.1032429046059,
"volume_molar": 12.34982958160006,
"formula_full": "Tl1 V5 Se8",
"formula_reduced": "TlV5Se8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 2.7988350380952385,
"spacegroup": 12
},
{
"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,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0331490570621162,
"density_atomic": 0.08829440258639186,
"volume": 158.5604476603335,
"volume_molar": 6.820523819851007,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4195654816256154,
"spacegroup": 65
},
{
"id": "jvasp-89035",
"created_at": "2022-09-04T14:35:48.882937Z",
"updated_at": "2022-09-04T14:35:48.882963Z",
"structure_string": "Tl4 Mo2 O8\n1.0\n6.178258 -0.034325 0.134059\n2.816364 5.499103 0.134059\n0.049462 0.030050 8.029988\nTl Mo O\n4 2 8\ndirect\n0.675704 0.654272 0.176423 Tl\n0.345728 0.324296 0.823578 Tl\n0.048593 0.951406 0.500000 Tl\n-0.002761 0.002761 0.000000 Tl\n0.358676 0.313855 0.307734 Mo\n0.686144 0.641324 0.692267 Mo\n0.218452 0.598938 0.199372 O\n0.401061 0.781548 0.800629 O\n0.296255 0.097859 0.201847 O\n0.902140 0.703745 0.798153 O\n0.676510 0.225175 0.299965 O\n0.774825 0.323490 0.700035 O\n0.649191 0.759922 0.484914 O\n0.240078 0.350808 0.515086 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl",
"density": 6.904599692722028,
"density_atomic": 0.05118008602499487,
"volume": 273.5438934815937,
"volume_molar": 11.766570218461458,
"formula_full": "Tl4 Mo2 O8",
"formula_reduced": "Tl2MoO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.0949535857142854,
"spacegroup": 5
},
{
"id": "jvasp-85815",
"created_at": "2022-09-04T14:35:56.048692Z",
"updated_at": "2022-09-04T14:35:56.048712Z",
"structure_string": "Fe6 O8\n1.0\n1.249173 3.331479 3.494752\n-4.674650 0.227976 3.411152\n3.817424 -4.287668 0.765956\nFe O\n6 8\ndirect\n0.325688 0.604193 0.717549 Fe\n0.325699 0.104178 0.217556 Fe\n0.827657 0.355171 0.966565 Fe\n0.827653 0.855173 0.466556 Fe\n0.316451 0.609479 0.211656 Fe\n0.316452 0.109482 0.711660 Fe\n0.104526 0.965473 0.355718 O\n0.567228 0.227433 0.594130 O\n0.567233 0.727422 0.094121 O\n0.104532 0.465474 0.855719 O\n0.527459 0.753951 0.567116 O\n0.527457 0.253949 0.067117 O\n0.080981 0.984314 0.837266 O\n0.080982 0.484312 0.337266 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.461050530327603,
"density_atomic": 0.09942898106672414,
"volume": 140.8040175993051,
"volume_molar": 6.05672581111809,
"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
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"spacegroup": 38
},
{
"id": "jvasp-43827",
"created_at": "2022-09-04T14:35:59.737254Z",
"updated_at": "2022-09-04T14:35:59.737287Z",
"structure_string": "Li4 Fe2 F8\n1.0\n3.158538 0.000000 0.000000\n0.000000 8.585094 0.000000\n0.000000 0.000000 8.611149\nLi Fe F\n4 2 8\ndirect\n0.000000 0.258324 0.487985 Li\n0.000000 0.234471 0.988070 Li\n0.000000 0.758324 0.512015 Li\n0.000000 0.734470 0.011930 Li\n0.500000 -0.003561 0.750026 Fe\n0.500000 0.496439 0.249974 Fe\n0.000000 0.111482 0.635335 F\n0.500000 0.164756 0.918102 F\n0.500000 0.328079 0.418018 F\n0.000000 0.381423 0.135284 F\n0.000000 0.611482 0.364666 F\n0.500000 0.664755 0.081898 F\n0.500000 0.828079 0.581982 F\n0.000000 0.881423 0.864716 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.072563364780594,
"density_atomic": 0.059956430712517945,
"volume": 233.50289257757672,
"volume_molar": 10.04419490692376,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3259895185714285,
"spacegroup": 127
},
{
"id": "jvasp-85853",
"created_at": "2022-09-04T14:35:54.843930Z",
"updated_at": "2022-09-04T14:35:54.843958Z",
"structure_string": "Ho6 Ge8\n1.0\n4.048177 0.000000 0.000000\n-2.024089 5.307518 0.000000\n0.000000 -0.000000 14.248811\nHo Ge\n6 8\ndirect\n0.950660 0.901321 0.250000 Ho\n0.049340 0.098680 0.750000 Ho\n0.331851 0.663703 0.596580 Ho\n0.668149 0.336298 0.403420 Ho\n0.668149 0.336298 0.096580 Ho\n0.331851 0.663703 0.903420 Ho\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.220442 0.440884 0.250000 Ge\n0.779558 0.559116 0.750000 Ge\n0.378230 0.756459 0.390917 Ge\n0.621771 0.243542 0.609082 Ge\n0.378230 0.756459 0.109082 Ge\n0.621771 0.243542 0.890917 Ge\n",
"nsites": 14,
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"elements": [
"Ho",
"Ge"
],
"chemical_system": "Ge-Ho",
"density": 8.51948372051572,
"density_atomic": 0.04572970933866686,
"volume": 306.1467086160171,
"volume_molar": 13.168989803545427,
"formula_full": "Ho6 Ge8",
"formula_reduced": "Ho3Ge4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.093917214285714,
"spacegroup": 63
},
{
"id": "jvasp-86781",
"created_at": "2022-09-04T14:35:50.966264Z",
"updated_at": "2022-09-04T14:35:50.966279Z",
"structure_string": "Rb4 Fe2 I8\n1.0\n7.109104 0.000000 -2.586618\n0.000000 8.012516 0.000000\n0.039306 0.000000 10.325033\nRb Fe I\n4 2 8\ndirect\n0.199243 0.743885 0.037459 Rb\n0.297364 0.743859 0.587660 Rb\n0.702636 0.243858 0.412339 Rb\n0.800757 0.243884 0.962541 Rb\n0.801823 0.744139 0.214131 Fe\n0.198177 0.244139 0.785868 Fe\n0.632258 0.744464 0.944896 I\n0.582323 0.744300 0.362297 I\n0.028471 0.487893 0.279584 I\n0.367742 0.244464 0.055103 I\n0.971115 0.500163 0.720285 I\n0.417677 0.244299 0.637703 I\n0.971529 0.987893 0.720416 I\n0.028885 0.000163 0.279715 I\n",
"nsites": 14,
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"elements": [
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"I"
],
"chemical_system": "Fe-I-Rb",
"density": 4.141279156114396,
"density_atomic": 0.023771231401834316,
"volume": 588.9471926523623,
"volume_molar": 25.33373495970974,
"formula_full": "Rb4 Fe2 I8",
"formula_reduced": "Rb2FeI4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 11
}
]
}