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{
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"results": [
{
"id": "jvasp-10956",
"created_at": "2022-09-04T14:37:13.538107Z",
"updated_at": "2022-09-04T14:37:13.538138Z",
"structure_string": "Mg1 V4 O8\n1.0\n2.833471 0.000003 0.581204\n1.306796 7.148687 0.827506\n-0.046292 0.473820 7.422563\nMg V O\n1 4 8\ndirect\n0.334069 0.133161 0.198836 Mg\n0.625339 0.175590 0.573865 V\n0.142124 0.509705 0.206176 V\n0.836709 0.489275 0.837435 V\n0.353425 0.804201 0.489079 V\n0.855408 0.669336 0.619993 O\n0.459433 0.332711 0.748550 O\n0.530950 0.641594 0.296632 O\n0.143807 0.299844 0.412674 O\n0.170864 0.006694 0.651723 O\n0.789208 0.324771 0.096948 O\n0.839205 0.977114 0.344612 O\n0.216952 0.612113 0.954119 O\n",
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{
"id": "jvasp-60633",
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"updated_at": "2022-09-04T14:36:12.636080Z",
"structure_string": "Zn4 H8 Se4 O16\n1.0\n0.000000 4.820000 0.002194\n12.844979 0.000000 0.000000\n0.000000 -4.514998 -5.719510\nZn H Se O\n4 8 4 16\ndirect\n0.289259 0.270037 0.619048 Zn\n0.710741 0.770037 0.880953 Zn\n0.710742 0.729963 0.380953 Zn\n0.289259 0.229963 0.119047 Zn\n0.756810 0.106393 0.945993 H\n0.243190 0.606393 0.554007 H\n0.243190 0.893607 0.054007 H\n0.756810 0.393607 0.445993 H\n0.911344 0.126852 0.210817 H\n0.088657 0.626852 0.289184 H\n0.088656 0.873148 0.789184 H\n0.911344 0.373148 0.710817 H\n0.133151 0.595409 0.887637 Se\n0.866849 0.095409 0.612364 Se\n0.866849 0.404591 0.112363 Se\n0.133151 0.904591 0.387637 Se\n0.021752 0.891408 0.890352 O\n-0.021752 0.391408 0.609648 O\n0.534040 0.374624 0.123594 O\n0.465961 0.874624 0.376407 O\n0.465960 0.625376 0.876407 O\n0.534040 0.125376 0.623594 O\n0.775744 0.330790 0.876855 O\n0.224256 0.830790 0.623146 O\n0.775744 0.169210 0.376855 O\n0.215686 0.177428 0.827572 O\n0.784314 0.677428 0.672429 O\n0.784314 0.822572 0.172429 O\n0.215686 0.322572 0.327572 O\n0.021752 0.608592 0.390352 O\n0.224256 0.669210 0.123146 O\n-0.021752 0.108592 0.109648 O\n",
"nsites": 32,
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"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.947621265711328,
"density_atomic": 0.09039966041848527,
"volume": 353.9836306006357,
"volume_molar": 6.661685156915223,
"formula_full": "Zn4 H8 Se4 O16",
"formula_reduced": "ZnH2SeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.988088470833333,
"spacegroup": 14
},
{
"id": "jvasp-88857",
"created_at": "2022-09-04T14:35:48.506466Z",
"updated_at": "2022-09-04T14:35:48.506479Z",
"structure_string": "Mg8 Ge4 O16\n1.0\n4.963323 -0.000000 0.000000\n0.000000 6.064353 0.000000\n0.000000 0.000000 10.355273\nMg Ge O\n8 4 16\ndirect\n0.007307 0.750000 0.724239 Mg\n0.507307 0.250000 0.775760 Mg\n0.992692 0.250000 0.275760 Mg\n0.492692 0.750000 0.224240 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.937145 0.750000 0.404911 Ge\n0.062854 0.250000 0.595089 Ge\n0.562854 0.750000 0.904911 Ge\n0.437146 0.250000 0.095089 Ge\n0.291285 0.750000 0.408112 O\n0.791285 0.250000 0.091888 O\n0.235441 0.480447 0.664970 O\n0.769817 0.750000 0.560755 O\n0.269817 0.250000 0.939245 O\n0.230183 0.250000 0.439245 O\n0.730182 0.750000 0.060755 O\n0.735441 0.980447 0.835030 O\n0.235441 0.019553 0.664970 O\n0.264559 0.480447 0.164970 O\n0.764558 0.519553 0.335030 O\n0.264559 0.019553 0.164970 O\n0.764558 0.980447 0.335030 O\n0.735441 0.519553 0.835030 O\n0.208714 0.750000 0.908112 O\n0.708714 0.250000 0.591888 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O",
"density": 3.947690658800275,
"density_atomic": 0.08983373702392697,
"volume": 311.6869110381357,
"volume_molar": 6.703651611861611,
"formula_full": "Mg8 Ge4 O16",
"formula_reduced": "Mg2GeO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-36027",
"created_at": "2022-09-04T14:37:16.122971Z",
"updated_at": "2022-09-04T14:37:16.122994Z",
"structure_string": "Si1 C1\n1.0\n2.035443 2.035443 0.000000\n2.035443 -0.000000 -2.035443\n0.000000 2.035443 -2.035443\nSi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.499999 0.499999 0.499999 C\n",
"nsites": 2,
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"elements": [
"Si",
"C"
],
"chemical_system": "C-Si",
"density": 3.9477121866966054,
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"volume": 16.865795522424165,
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"formula_full": "Si1 C1",
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"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-40688",
"created_at": "2022-09-04T14:37:59.063689Z",
"updated_at": "2022-09-04T14:37:59.063735Z",
"structure_string": "Li3 Mn1 V3 O8\n1.0\n3.997977 -0.000100 0.000179\n-1.998907 5.977154 0.004453\n-0.000463 -1.905868 6.275021\nLi Mn V O\n3 1 3 8\ndirect\n0.937199 0.874394 0.638332 Li\n0.831153 0.662313 0.995266 Li\n0.061549 0.123093 0.363652 Li\n0.281929 0.563860 0.695892 Mn\n0.705161 0.410319 0.288205 V\n0.390111 0.780227 0.298242 V\n0.606848 0.213688 0.711817 V\n0.357359 0.714723 0.015023 O\n0.879981 0.759969 0.311311 O\n0.438393 0.876792 0.633977 O\n0.772361 0.544724 0.669172 O\n0.226997 0.453989 0.332750 O\n0.559993 0.119977 0.365605 O\n0.654671 0.309339 -0.000399 O\n0.109186 0.218367 0.675479 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9478483567262317,
"density_atomic": 0.10001030136199315,
"volume": 149.9845495486172,
"volume_molar": 6.021520461379781,
"formula_full": "Li3 Mn1 V3 O8",
"formula_reduced": "Li3MnV3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 3.049763856091954,
"spacegroup": 8
},
{
"id": "jvasp-75692",
"created_at": "2022-09-04T14:36:16.669461Z",
"updated_at": "2022-09-04T14:36:16.669493Z",
"structure_string": "Na1 V1 As1\n1.0\n-0.000000 3.151651 3.151651\n3.151651 0.000000 3.151651\n3.151651 3.151651 0.000000\nNa V As\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 As\n",
"nsites": 3,
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"elements": [
"Na",
"V",
"As"
],
"chemical_system": "As-Na-V",
"density": 3.94786191118902,
"density_atomic": 0.04791559662928162,
"volume": 62.61009381163951,
"volume_molar": 12.568226597683267,
"formula_full": "Na1 V1 As1",
"formula_reduced": "NaVAs",
"formula_anonymous": "ABC",
"energy_above_hull": 1.9748816500000004,
"spacegroup": 216
},
{
"id": "jvasp-45905",
"created_at": "2022-09-04T14:38:06.117230Z",
"updated_at": "2022-09-04T14:38:06.117249Z",
"structure_string": "Mn4 O2 F6\n1.0\n0.000000 3.156730 -0.000436\n4.899812 0.000000 0.000000\n0.000000 -0.001427 -9.945885\nMn O F\n4 2 6\ndirect\n0.755692 0.857707 0.142182 Mn\n0.755691 0.142293 0.642182 Mn\n0.255698 0.294144 0.356712 Mn\n0.255697 0.705856 0.856712 Mn\n0.755697 0.150015 0.267014 O\n0.755696 -0.150015 0.767014 O\n0.755684 0.430938 0.487541 F\n0.755683 0.569061 0.987541 F\n0.255704 0.998825 0.023968 F\n0.255723 0.657019 0.242083 F\n0.255704 0.001175 0.523968 F\n0.255723 0.342980 0.742083 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9478707239838764,
"density_atomic": 0.0780047320724419,
"volume": 153.8368209361423,
"volume_molar": 7.7202249145697,
"formula_full": "Mn4 O2 F6",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.5640664717097703,
"spacegroup": 26
},
{
"id": "jvasp-5659",
"created_at": "2022-09-04T14:38:00.996169Z",
"updated_at": "2022-09-04T14:38:00.996195Z",
"structure_string": "Hf2 Cl8\n1.0\n0.000000 6.184453 -0.018250\n7.336250 0.000000 0.000000\n0.000000 -2.056463 -5.932627\nHf Cl\n2 8\ndirect\n0.750000 0.334612 -0.000000 Hf\n0.250000 0.665388 -0.000000 Hf\n0.997197 0.609399 0.230033 Cl\n0.502803 0.609399 0.769968 Cl\n0.483745 0.866588 0.256117 Cl\n0.016255 0.866588 0.743883 Cl\n0.516255 0.133412 0.743883 Cl\n0.983745 0.133412 0.256117 Cl\n0.497197 0.390601 0.230033 Cl\n0.002803 0.390601 0.769968 Cl\n",
"nsites": 10,
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"elements": [
"Hf",
"Cl"
],
"chemical_system": "Cl-Hf",
"density": 3.9479556806054044,
"density_atomic": 0.03711363780286031,
"volume": 269.4427329683459,
"volume_molar": 16.226220646944718,
"formula_full": "Hf2 Cl8",
"formula_reduced": "HfCl4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.8767558539999999,
"spacegroup": 13
},
{
"id": "jvasp-43125",
"created_at": "2022-09-04T14:36:11.231233Z",
"updated_at": "2022-09-04T14:36:11.231264Z",
"structure_string": "Cr3 Sb1 P4 O16\n1.0\n0.000000 4.807774 -0.002033\n5.774522 0.000000 0.000000\n0.000000 -0.037024 -9.962837\nCr Sb P O\n3 1 4 16\ndirect\n0.424195 0.500000 0.227436 Cr\n0.575302 0.000000 0.778409 Cr\n0.931958 0.000000 0.263323 Cr\n0.065383 0.500000 0.723115 Sb\n0.160919 0.000000 0.585106 P\n0.373089 0.000000 0.085527 P\n0.610728 0.500000 0.928653 P\n0.858824 0.500000 0.398307 P\n0.714611 0.288946 0.321988 O\n0.864728 0.000000 0.639486 O\n0.686296 0.000000 0.110316 O\n0.751098 0.712753 0.855519 O\n0.751098 0.287247 0.855519 O\n0.677853 0.500000 0.077457 O\n0.315604 0.000000 0.934371 O\n0.173763 0.500000 0.379922 O\n0.220128 0.792873 0.161741 O\n0.296996 0.500000 0.906449 O\n0.714611 0.711054 0.321988 O\n0.336888 0.202176 0.653513 O\n0.336888 0.797824 0.653513 O\n0.164426 0.000000 0.433157 O\n0.220128 0.207126 0.161741 O\n0.774483 0.500000 0.543443 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"P",
"O"
],
"chemical_system": "Cr-O-P-Sb",
"density": 3.948111390437818,
"density_atomic": 0.0867695708496725,
"volume": 276.59466060492315,
"volume_molar": 6.940383248446976,
"formula_full": "Cr3 Sb1 P4 O16",
"formula_reduced": "Cr3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.4448931791666677,
"spacegroup": 6
},
{
"id": "jvasp-59030",
"created_at": "2022-09-04T14:38:16.261554Z",
"updated_at": "2022-09-04T14:38:16.261580Z",
"structure_string": "K4 Mn4 Br12\n1.0\n4.044341 0.000000 0.000000\n0.000000 9.241954 0.000000\n0.000000 0.000000 15.021558\nK Mn Br\n4 4 12\ndirect\n0.750000 0.566015 0.825036 K\n0.250000 0.433985 0.174964 K\n0.750000 0.066015 0.674965 K\n0.250000 0.933985 0.325036 K\n0.250000 0.165097 0.943918 Mn\n0.750000 0.834903 0.056082 Mn\n0.250000 0.665097 0.556082 Mn\n0.750000 0.334903 0.443918 Mn\n0.750000 0.977186 0.897079 Br\n0.250000 0.022814 0.102921 Br\n0.250000 0.169657 0.507280 Br\n0.750000 0.830342 0.492720 Br\n0.250000 0.669657 0.992720 Br\n0.750000 0.715804 0.210257 Br\n0.750000 0.215804 0.289743 Br\n0.250000 0.784196 0.710257 Br\n0.250000 0.522814 0.397079 Br\n0.250000 0.284196 0.789743 Br\n0.750000 0.330343 0.007280 Br\n0.750000 0.477186 0.602921 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mn",
"Br"
],
"chemical_system": "Br-K-Mn",
"density": 3.9482228885945507,
"density_atomic": 0.035620781872621604,
"volume": 561.4699888261619,
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"formula_full": "K4 Mn4 Br12",
"formula_reduced": "KMnBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-79308",
"created_at": "2022-09-04T14:37:13.851059Z",
"updated_at": "2022-09-04T14:37:13.851069Z",
"structure_string": "Li1 Sb1 S2\n1.0\n-0.000000 -2.764072 -2.764072\n-0.000000 2.764072 -2.764072\n5.307465 -0.000000 -0.000000\nLi Sb S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
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"elements": [
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"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 3.9482997214184867,
"density_atomic": 0.04932239462175234,
"volume": 81.09906322828668,
"volume_molar": 12.20974935662206,
"formula_full": "Li1 Sb1 S2",
"formula_reduced": "LiSbS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.340331525,
"spacegroup": 123
},
{
"id": "jvasp-115221",
"created_at": "2022-09-04T14:38:45.395391Z",
"updated_at": "2022-09-04T14:38:45.395423Z",
"structure_string": "Mg1 Zr1 O3\n1.0\n4.097090 0.000000 0.000000\n-0.000000 4.097090 0.000000\n0.000000 -0.000000 4.097090\nMg Zr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Zr",
"O"
],
"chemical_system": "Mg-O-Zr",
"density": 3.94832219957241,
"density_atomic": 0.07270152017485414,
"volume": 68.77435283298782,
"volume_molar": 8.283376668763148,
"formula_full": "Mg1 Zr1 O3",
"formula_reduced": "MgZrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.7286848099999998,
"spacegroup": 221
}
]
}