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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=984",
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"results": [
{
"id": "jvasp-30290",
"created_at": "2022-09-04T14:37:50.389321Z",
"updated_at": "2022-09-04T14:37:50.389347Z",
"structure_string": "Mn4 F14\n1.0\n5.264387 0.712750 -0.213672\n2.304048 4.786769 0.213672\n-1.154262 1.588495 9.479190\nMn F\n4 14\ndirect\n0.231742 0.326110 0.419470 Mn\n0.326110 0.231741 0.080530 Mn\n0.673891 0.768258 0.919470 Mn\n0.768260 0.673889 0.580530 Mn\n0.940841 0.329932 0.973568 F\n0.535083 0.804817 0.092416 F\n0.645373 0.209487 0.171220 F\n0.790514 0.354627 0.671220 F\n0.670068 0.059160 0.473568 F\n0.329934 0.940839 0.526432 F\n0.354629 0.790512 0.828780 F\n0.797905 0.797903 0.750000 F\n0.464919 0.195182 0.907584 F\n0.059161 0.670067 0.026432 F\n0.202096 0.202096 0.250000 F\n0.195184 0.464917 0.592416 F\n0.209488 0.645372 0.328780 F\n0.804818 0.535082 0.407584 F\n",
"nsites": 18,
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"volume": 219.3779002534332,
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"formula_full": "Mn4 F14",
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"spacegroup": 15
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{
"id": "jvasp-115732",
"created_at": "2022-09-04T14:38:49.246151Z",
"updated_at": "2022-09-04T14:38:49.246175Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n3.722194 -0.000000 -0.000000\n-0.000000 3.722194 0.000000\n0.000000 0.000000 9.260423\nRb Sn Br\n1 1 1\ndirect\n0.000000 0.000000 0.588386 Rb\n0.000000 0.000000 -0.033089 Sn\n0.000000 0.000000 0.252494 Br\n",
"nsites": 3,
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"volume": 128.3006434378868,
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"formula_full": "Rb1 Sn1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-46767",
"created_at": "2022-09-04T14:38:02.380452Z",
"updated_at": "2022-09-04T14:38:02.380474Z",
"structure_string": "Li2 Mn4 F12\n1.0\n0.000000 4.688134 0.057197\n4.687851 0.000000 0.000000\n0.000000 -4.528334 -9.541157\nLi Mn F\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.500000 Li\n0.333574 0.500508 0.834284 Mn\n0.666426 0.000508 0.665716 Mn\n0.333574 0.999492 0.334284 Mn\n0.666426 0.499492 0.165716 Mn\n0.374760 0.202280 0.172069 F\n0.031924 0.297349 0.329494 F\n0.625240 0.702280 0.327931 F\n0.300855 0.801446 0.499446 F\n0.699145 0.198554 0.500554 F\n0.625240 0.797720 0.827931 F\n0.968076 0.702651 0.670506 F\n0.968076 0.797349 0.170505 F\n0.031924 0.202651 0.829495 F\n0.300856 0.698554 0.999446 F\n0.374760 0.297720 0.672069 F\n0.699144 0.301446 0.000554 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.6768526757176736,
"density_atomic": 0.08634152331619982,
"volume": 208.47443163679685,
"volume_molar": 6.974790956543266,
"formula_full": "Li2 Mn4 F12",
"formula_reduced": "LiMn2F6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.7930173530842912,
"spacegroup": 136
},
{
"id": "jvasp-116876",
"created_at": "2022-09-04T14:38:50.962137Z",
"updated_at": "2022-09-04T14:38:50.962164Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n2.851319 0.001441 -0.803193\n-0.860198 14.754638 2.437168\n0.294776 0.399800 6.508845\nLi Mn Fe O\n12 2 4 12\ndirect\n0.019523 0.310190 0.728821 Li\n0.960095 0.824324 0.095970 Li\n0.670438 0.288586 0.052250 Li\n0.610994 0.802840 0.419151 Li\n0.964562 0.152033 0.777043 Li\n0.964625 0.657499 0.271741 Li\n0.665880 0.455518 0.876191 Li\n0.665748 0.960975 0.370527 Li\n0.315059 0.140834 0.489298 Li\n0.315770 0.632752 -0.001155 Li\n0.314691 0.480331 0.149004 Li\n0.315169 0.972260 0.658090 Li\n0.279521 0.791922 0.767217 Mn\n0.350938 0.321194 0.380685 Mn\n0.011962 0.995747 0.028157 Fe\n0.009422 0.496059 0.522738 Fe\n0.618282 0.117195 0.119349 Fe\n0.621099 0.617000 0.625201 Fe\n0.441677 0.067669 0.815652 O\n0.518869 0.390832 0.646830 O\n0.519114 0.893284 0.145006 O\n0.111215 0.219687 0.002715 O\n0.111606 0.722223 0.501033 O\n0.864335 0.230011 0.498668 O\n0.840249 0.719097 0.961469 O\n0.790185 0.393962 0.186374 O\n0.766018 0.883062 0.649017 O\n0.188619 0.045337 0.331908 O\n0.186557 0.540938 0.832136 O\n0.443954 0.572113 0.315784 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.6768576560513857,
"density_atomic": 0.10915891469615348,
"volume": 274.82867600420667,
"volume_molar": 5.5168565726058905,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
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"spacegroup": 12
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{
"id": "jvasp-2610",
"created_at": "2022-09-04T14:36:58.106794Z",
"updated_at": "2022-09-04T14:36:58.106820Z",
"structure_string": "K4 Ag2 As2\n1.0\n6.027284 0.000000 0.000000\n0.000000 6.168757 -1.454063\n0.000000 0.009916 6.337804\nK Ag As\n4 2 2\ndirect\n0.249952 0.683690 0.029102 K\n0.749952 0.316311 0.970898 K\n0.250048 0.029102 0.683690 K\n0.750047 0.970899 0.316310 K\n0.500000 0.500001 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.763679 0.763678 As\n0.250000 0.236322 0.236322 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Ag",
"As"
],
"chemical_system": "Ag-As-K",
"density": 3.6768736976967213,
"density_atomic": 0.03393686563272779,
"volume": 235.73184649925412,
"volume_molar": 17.745129515415268,
"formula_full": "K4 Ag2 As2",
"formula_reduced": "K2AgAs",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-115566",
"created_at": "2022-09-04T14:38:50.399078Z",
"updated_at": "2022-09-04T14:38:50.399094Z",
"structure_string": "Ba1 Zn1 Cl1\n1.0\n5.491907 1.193538 0.000000\n1.693386 5.360796 0.000000\n0.000000 0.000000 3.923071\nBa Zn Cl\n1 1 1\ndirect\n0.112545 -0.208444 0.000000 Ba\n-0.221230 0.457552 0.000000 Zn\n0.445841 0.124930 0.000000 Cl\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Cl"
],
"chemical_system": "Ba-Cl-Zn",
"density": 3.676877820229542,
"density_atomic": 0.027888788900910177,
"volume": 107.5701067787168,
"volume_molar": 21.593410819655425,
"formula_full": "Ba1 Zn1 Cl1",
"formula_reduced": "BaZnCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0418999999999999,
"spacegroup": 187
},
{
"id": "jvasp-10921",
"created_at": "2022-09-04T14:37:19.516496Z",
"updated_at": "2022-09-04T14:37:19.516515Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n5.122383 -0.047558 1.166955\n1.399816 6.248190 0.531749\n-0.000060 0.069600 6.424739\nCa Fe Si O\n1 2 4 12\ndirect\n0.250000 0.699450 0.300550 Ca\n0.750000 0.917408 0.082592 Fe\n0.250000 0.090362 0.909638 Fe\n0.265655 0.201625 0.391783 Si\n0.777062 0.384048 0.197580 Si\n0.722938 0.802420 0.615952 Si\n0.234345 0.608218 0.798375 Si\n0.004321 0.640391 0.654357 O\n0.003883 0.378355 0.339062 O\n0.812839 0.897404 0.373549 O\n0.687162 0.626451 0.102596 O\n0.874383 0.183445 0.034715 O\n0.138125 0.805646 0.968726 O\n0.495680 0.345643 0.359609 O\n0.361876 0.031274 0.194354 O\n0.293553 0.376074 0.913233 O\n0.625618 0.965285 0.816555 O\n0.206447 0.086767 0.623926 O\n0.496118 0.660937 0.621646 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.6769414128291107,
"density_atomic": 0.09224194994585969,
"volume": 205.98003415096736,
"volume_molar": 6.528635575824907,
"formula_full": "Ca1 Fe2 Si4 O12",
"formula_reduced": "CaFe2(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 3.0472998852631576,
"spacegroup": 5
},
{
"id": "jvasp-120820",
"created_at": "2022-09-04T14:38:50.454984Z",
"updated_at": "2022-09-04T14:38:50.455013Z",
"structure_string": "Ba1 B1 F1\n1.0\n4.838309 0.000000 -0.000000\n-2.419154 4.190099 0.000000\n-0.000000 -0.000000 3.723001\nBa B F\n1 1 1\ndirect\n0.333334 0.666668 0.000000 Ba\n0.000000 0.000000 0.000000 B\n0.666667 0.333334 0.000000 F\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"B",
"F"
],
"chemical_system": "B-Ba-F",
"density": 3.6771310747356485,
"density_atomic": 0.03974753645891678,
"volume": 75.47637582773999,
"volume_molar": 15.150978642977059,
"formula_full": "Ba1 B1 F1",
"formula_reduced": "BaBF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.1594796119444446,
"spacegroup": 187
},
{
"id": "jvasp-79202",
"created_at": "2022-09-04T14:36:39.713942Z",
"updated_at": "2022-09-04T14:36:39.713965Z",
"structure_string": "K1 Ce1 S2\n1.0\n-2.086251 -3.613493 0.000000\n2.086251 -3.613493 0.000000\n-0.000000 -2.408995 7.288310\nK Ce S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.263399 0.263399 0.209804 S\n0.736601 0.736601 0.790196 S\n",
"nsites": 4,
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"elements": [
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"Ce",
"S"
],
"chemical_system": "Ce-K-S",
"density": 3.6772204575799563,
"density_atomic": 0.03640067050471427,
"volume": 109.8880857011125,
"volume_molar": 16.54403799847607,
"formula_full": "K1 Ce1 S2",
"formula_reduced": "KCeS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7723333750000001,
"spacegroup": 166
},
{
"id": "jvasp-63285",
"created_at": "2022-09-04T14:35:41.718493Z",
"updated_at": "2022-09-04T14:35:41.718527Z",
"structure_string": "K4 Ag2 As2\n1.0\n3.938265 -4.965620 0.000000\n3.938265 4.965620 0.000000\n0.000000 0.000000 6.026267\nK Ag As\n4 2 2\ndirect\n0.683751 0.029093 0.249982 K\n0.316248 0.970906 0.749982 K\n0.029093 0.683751 0.250018 K\n0.970906 0.316248 0.750018 K\n0.500048 0.499951 0.000000 Ag\n0.499951 0.500048 0.500000 Ag\n0.236313 0.236313 0.250000 As\n0.763686 0.763686 0.750000 As\n",
"nsites": 8,
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],
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"density": 3.677394204332225,
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"volume": 235.69848048422153,
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"formula_full": "K4 Ag2 As2",
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"formula_anonymous": "ABC2",
"energy_above_hull": 7.500000000021378e-06,
"spacegroup": 63
},
{
"id": "jvasp-111943",
"created_at": "2022-09-04T14:38:53.168876Z",
"updated_at": "2022-09-04T14:38:53.168900Z",
"structure_string": "Li4 Fe2 F8\n1.0\n4.981479 -0.030255 -0.000000\n-4.172654 2.721215 0.000000\n0.000000 0.000000 9.798950\nLi Fe F\n4 2 8\ndirect\n0.623773 0.376226 0.063152 Li\n0.623773 0.376226 0.436848 Li\n0.376228 0.623774 0.563152 Li\n0.376228 0.623774 0.936848 Li\n0.875750 0.124248 0.250000 Fe\n0.124251 0.875752 0.750000 Fe\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.536069 0.463932 0.250000 F\n0.726358 0.273641 0.618532 F\n0.726358 0.273641 0.881468 F\n0.463932 0.536069 0.750000 F\n0.273643 0.726359 0.118532 F\n0.273643 0.726359 0.381468 F\n",
"nsites": 14,
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],
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"volume": 131.59433005279027,
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"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-47436",
"created_at": "2022-09-04T14:38:08.380694Z",
"updated_at": "2022-09-04T14:38:08.380713Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.169110 0.000000 0.122195\n-2.584555 4.366385 -0.061098\n-1.502272 0.000000 9.552390\nLi Mn O F\n8 4 8 4\ndirect\n0.195124 0.870368 0.507405 Li\n0.000001 0.500001 -0.000000 Li\n0.069083 0.138167 0.250000 Li\n0.675245 0.870368 0.992595 Li\n0.500001 0.500001 0.500000 Li\n0.324757 0.129633 0.007405 Li\n0.930919 0.861834 0.750000 Li\n0.804878 0.129633 0.492595 Li\n0.579207 0.158413 0.750000 Mn\n0.744514 0.489027 0.250000 Mn\n0.255488 0.510974 0.750000 Mn\n0.420795 0.841588 0.250000 Mn\n0.059833 0.803639 0.146796 O\n0.298632 0.824900 0.868862 O\n0.526270 0.824900 0.631138 O\n0.256194 0.196362 0.646796 O\n0.743808 0.803639 0.353204 O\n0.473732 0.175101 0.368862 O\n0.701370 0.175101 0.131139 O\n0.940169 0.196362 0.853204 O\n0.347298 0.474620 0.114076 F\n0.127323 0.474620 0.385924 F\n0.652704 0.525381 0.885925 F\n0.872679 0.525381 0.614076 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.677621264006634,
"density_atomic": 0.11090466483340912,
"volume": 216.40207863258604,
"volume_molar": 5.430015742841757,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.5222007539798854,
"spacegroup": 15
}
]
}