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"results": [
{
"id": "jvasp-10209",
"created_at": "2022-09-04T14:38:16.086889Z",
"updated_at": "2022-09-04T14:38:16.086913Z",
"structure_string": "K4 As4 Pd2\n1.0\n6.014413 0.000000 -0.000000\n0.000000 5.858023 -2.711425\n-0.000000 0.096822 7.893013\nK As Pd\n4 4 2\ndirect\n0.750000 0.417815 0.835630 K\n0.250000 0.582184 0.164369 K\n0.750000 0.795890 0.591782 K\n0.250000 0.204109 0.408216 K\n0.250000 0.696044 0.772431 As\n0.750000 0.303955 0.227567 As\n0.750000 0.923612 0.227567 As\n0.250000 0.076388 0.772432 As\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n",
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"formula_full": "K4 As4 Pd2",
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{
"id": "jvasp-42686",
"created_at": "2022-09-04T14:36:49.421057Z",
"updated_at": "2022-09-04T14:36:49.421091Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.951684 -0.000000 -0.012173\n-2.475842 4.297406 0.006086\n-1.613461 0.000000 9.492158\nLi Fe O F\n8 4 8 4\ndirect\n0.165742 0.821862 0.498511 Li\n0.006780 0.493092 0.998166 Li\n0.089732 0.179462 0.250000 Li\n0.656122 0.821862 0.001490 Li\n0.486312 0.493092 0.501834 Li\n0.336502 0.190653 0.004067 Li\n0.742677 0.485354 0.250000 Li\n0.854150 0.190653 0.495934 Li\n0.583775 0.167547 0.750000 Fe\n0.917829 0.835657 0.750001 Fe\n0.250994 0.501986 0.750000 Fe\n0.387825 0.775650 0.250001 Fe\n0.286480 0.835544 0.858295 O\n0.129630 0.508156 0.375414 O\n0.214982 0.167843 0.641053 O\n0.549064 0.835544 0.641707 O\n0.378526 0.508156 0.124587 O\n0.621569 0.501707 0.858594 O\n0.880139 0.501707 0.641408 O\n0.952860 0.167843 0.858947 O\n0.802699 0.842078 0.378988 F\n0.039380 0.842078 0.121013 F\n0.464221 0.166244 0.376374 F\n0.702022 0.166244 0.123626 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.9715559550348467,
"density_atomic": 0.11886896763896658,
"volume": 201.90299013022243,
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"formula_full": "Li8 Fe4 O8 F4",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 5
},
{
"id": "jvasp-107708",
"created_at": "2022-09-04T14:36:58.353588Z",
"updated_at": "2022-09-04T14:36:58.353608Z",
"structure_string": "Y4 Mg2 Si4\n1.0\n7.161718 -0.000000 0.000000\n0.000000 7.161718 0.000000\n-0.000000 -0.000000 4.211188\nY Mg Si\n4 2 4\ndirect\n0.678728 0.178727 0.500000 Y\n0.321273 0.821273 0.500000 Y\n0.178727 0.321273 0.500000 Y\n0.821273 0.678728 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.118575 0.618575 -0.000000 Si\n0.881426 0.381425 -0.000000 Si\n0.618575 0.881426 -0.000000 Si\n0.381425 0.118575 -0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Y",
"density": 3.971401135293914,
"density_atomic": 0.046297862150285765,
"volume": 215.99269459871329,
"volume_molar": 13.00738410005143,
"formula_full": "Y4 Mg2 Si4",
"formula_reduced": "Y2MgSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.24102343,
"spacegroup": 127
},
{
"id": "jvasp-94256",
"created_at": "2022-09-04T14:36:07.484120Z",
"updated_at": "2022-09-04T14:36:07.484145Z",
"structure_string": "Mg6 Zr1 Bi1\n1.0\n6.326476 0.939092 0.000000\n-2.349962 5.948435 0.000000\n0.000000 0.000000 4.681413\nMg Zr Bi\n6 1 1\ndirect\n0.156406 0.870789 0.250000 Mg\n0.629212 0.343595 0.250000 Mg\n0.674688 0.825313 0.250000 Mg\n0.384141 0.673338 0.750000 Mg\n0.826663 0.115860 0.750000 Mg\n0.891366 0.608635 0.750000 Mg\n0.112936 0.387064 0.250000 Zr\n0.324593 0.175408 0.750000 Bi\n",
"nsites": 8,
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"elements": [
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"Zr",
"Bi"
],
"chemical_system": "Bi-Mg-Zr",
"density": 3.971248215097744,
"density_atomic": 0.04289429829175871,
"volume": 186.50497428785403,
"volume_molar": 14.03949009502047,
"formula_full": "Mg6 Zr1 Bi1",
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"formula_anonymous": "ABC6",
"energy_above_hull": 0.0097216374999999,
"spacegroup": 38
},
{
"id": "jvasp-54844",
"created_at": "2022-09-04T14:37:45.128538Z",
"updated_at": "2022-09-04T14:37:45.128547Z",
"structure_string": "Ti1 Si2\n1.0\n3.273079 0.122389 -1.067536\n-0.407191 2.810382 -0.926294\n-0.246868 -0.042245 4.796863\nTi Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.331002 0.330991 0.662006 Si\n0.668998 0.669007 0.337993 Si\n",
"nsites": 3,
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"elements": [
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],
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"volume": 43.50438431553224,
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"formula_full": "Ti1 Si2",
"formula_reduced": "TiSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.8989318444444443,
"spacegroup": 71
},
{
"id": "jvasp-122003",
"created_at": "2022-09-04T14:38:54.393111Z",
"updated_at": "2022-09-04T14:38:54.393148Z",
"structure_string": "Li4 Co2 O6\n1.0\n2.822802 -0.000000 0.000000\n-1.411401 2.444618 0.000000\n-0.000000 -0.000000 14.642146\nLi Co O\n4 2 6\ndirect\n0.333333 0.666667 0.337345 Li\n0.666666 0.333334 0.662655 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.840326 Co\n0.666666 0.333334 0.159674 Co\n0.333333 0.666667 0.590546 O\n0.666666 0.333334 0.911461 O\n0.000000 0.000000 0.226019 O\n0.333333 0.666667 0.088539 O\n0.666666 0.333334 0.409454 O\n0.000000 0.000000 0.773982 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.9709829939950505,
"density_atomic": 0.11876407522693257,
"volume": 101.04065540922694,
"volume_molar": 5.070675411308501,
"formula_full": "Li4 Co2 O6",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.9356569,
"spacegroup": 164
},
{
"id": "jvasp-4304",
"created_at": "2022-09-04T14:38:06.983406Z",
"updated_at": "2022-09-04T14:38:06.983418Z",
"structure_string": "Rb8 Te4\n1.0\n6.068502 0.000000 0.000000\n0.000000 7.827032 0.000000\n0.000000 0.000000 10.513159\nRb Te\n8 4\ndirect\n0.250000 0.999694 0.248714 Rb\n0.750000 0.000305 0.751286 Rb\n0.250000 0.499694 0.251286 Rb\n0.750000 0.500305 0.748714 Rb\n0.250000 0.751635 0.583305 Rb\n0.750000 0.248365 0.416695 Rb\n0.250000 0.251635 0.916695 Rb\n0.750000 0.748365 0.083305 Rb\n0.250000 0.750400 0.916624 Te\n0.750000 0.249600 0.083376 Te\n0.250000 0.250400 0.583376 Te\n0.750000 0.749600 0.416624 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Rb",
"Te"
],
"chemical_system": "Rb-Te",
"density": 3.970940456369725,
"density_atomic": 0.024030865048692156,
"volume": 499.3578040443069,
"volume_molar": 25.060024879660943,
"formula_full": "Rb8 Te4",
"formula_reduced": "Rb2Te",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00381,
"spacegroup": 194
},
{
"id": "jvasp-59113",
"created_at": "2022-09-04T14:38:13.733824Z",
"updated_at": "2022-09-04T14:38:13.733853Z",
"structure_string": "Sr12 Si4 O4\n1.0\n7.127597 0.000000 0.000000\n-0.000000 7.137610 0.000000\n0.000000 0.000000 10.092600\nSr Si O\n12 4 4\ndirect\n0.220440 0.779234 0.969240 Sr\n0.059427 0.508283 0.250000 Sr\n0.440574 0.008283 0.250000 Sr\n0.940574 0.491717 0.750000 Sr\n0.779561 0.220766 0.030760 Sr\n0.720440 0.720767 0.469240 Sr\n0.559427 0.991717 0.750000 Sr\n0.220440 0.779234 0.530760 Sr\n0.779561 0.220766 0.469240 Sr\n0.720440 0.720767 0.030760 Sr\n0.279561 0.279234 0.530760 Sr\n0.279561 0.279234 0.969240 Sr\n0.005042 0.022056 0.750000 Si\n0.494958 0.522056 0.750000 Si\n0.505043 0.477944 0.250000 Si\n0.994958 0.977944 0.250000 Si\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 3.970731294509893,
"density_atomic": 0.03895210961957532,
"volume": 513.4510093376055,
"volume_molar": 15.460371257975673,
"formula_full": "Sr12 Si4 O4",
"formula_reduced": "Sr3SiO",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.5205222059999997,
"spacegroup": 62
},
{
"id": "jvasp-96563",
"created_at": "2022-09-04T14:35:56.733253Z",
"updated_at": "2022-09-04T14:35:56.733270Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.211596 -0.000000 0.000000\n0.000000 8.211596 0.000000\n-0.000000 -0.000000 8.211596\nLi Mg Mn O\n8 4 12 32\ndirect\n0.497337 0.997337 0.502664 Li\n0.247337 0.247337 0.247337 Li\n0.252664 0.752664 0.747337 Li\n0.747337 0.252664 0.752664 Li\n0.997337 0.502664 0.497337 Li\n0.752664 0.747337 0.252664 Li\n0.502664 0.497337 0.997337 Li\n0.002663 0.002663 0.002663 Li\n0.625000 0.625000 0.625000 Mg\n0.875000 0.375000 0.125000 Mg\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.120188 0.129812 0.625000 Mn\n0.870189 0.125000 0.379812 Mn\n0.370188 0.375000 0.620189 Mn\n0.129812 0.625000 0.120188 Mn\n0.875000 0.879812 0.629812 Mn\n0.625000 0.120188 0.129812 Mn\n0.379812 0.870189 0.125000 Mn\n0.620189 0.370188 0.375000 Mn\n0.629812 0.875000 0.879812 Mn\n0.375000 0.620189 0.370188 Mn\n0.125000 0.379812 0.870189 Mn\n0.879812 0.629812 0.875000 Mn\n0.616175 0.883826 0.116175 O\n0.357918 0.376065 0.849372 O\n0.876066 0.650629 0.642083 O\n0.623935 0.349372 0.142083 O\n0.633825 0.133825 0.366175 O\n0.849372 0.357918 0.376065 O\n0.373935 0.607918 0.599372 O\n0.116175 0.616175 0.883826 O\n0.107918 0.900629 0.626065 O\n0.349372 0.142083 0.623935 O\n0.133825 0.366175 0.633825 O\n0.642083 0.876066 0.650629 O\n0.650629 0.642083 0.876066 O\n0.883826 0.116175 0.616175 O\n0.142083 0.623935 0.349372 O\n0.626065 0.107918 0.900629 O\n0.857918 0.123935 0.150628 O\n0.900629 0.626065 0.107918 O\n0.376065 0.849372 0.357918 O\n0.383825 0.383825 0.383825 O\n0.599372 0.373935 0.607918 O\n0.400629 0.873935 0.892083 O\n0.873935 0.892083 0.400629 O\n0.150628 0.857918 0.123935 O\n0.366175 0.633825 0.133825 O\n0.099372 0.126065 0.392083 O\n0.866175 0.866175 0.866175 O\n0.392083 0.099372 0.126065 O\n0.607918 0.599372 0.373935 O\n0.126065 0.392083 0.099372 O\n0.892083 0.400629 0.873935 O\n0.123935 0.150628 0.857918 O\n",
"nsites": 56,
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],
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"density": 3.9705397695116953,
"density_atomic": 0.10113589067630249,
"volume": 553.7104545727955,
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"formula_full": "Li8 Mg4 Mn12 O32",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-22525",
"created_at": "2022-09-04T14:37:10.887343Z",
"updated_at": "2022-09-04T14:37:10.887368Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 -0.000000 0.000000\n-0.000000 4.125880 0.000000\n-0.000000 0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.750000 0.750000 0.797495 Sr\n0.250000 0.250000 0.202505 Sr\n0.250000 0.250000 0.643908 Cl\n0.750000 0.750000 0.356092 Cl\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"spacegroup": 129
},
{
"id": "jvasp-23865",
"created_at": "2022-09-04T14:37:33.933019Z",
"updated_at": "2022-09-04T14:37:33.933027Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 0.000000 -0.000000\n-0.000000 4.125880 -0.000000\n0.000000 -0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.797495 Sr\n0.000000 0.500000 0.202505 Sr\n0.000000 0.500000 0.643908 Cl\n0.500000 0.000000 0.356092 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.9704448718954306,
"density_atomic": 0.05048991711508083,
"volume": 118.83560803485376,
"volume_molar": 11.92741264810127,
"formula_full": "Sr2 Cl2 F2",
"formula_reduced": "SrClF",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-94386",
"created_at": "2022-09-04T14:36:12.209924Z",
"updated_at": "2022-09-04T14:36:12.209939Z",
"structure_string": "Mg3 Zn3\n1.0\n3.116395 0.000000 0.000000\n-1.558198 2.698877 -0.000000\n0.000000 0.000000 13.383699\nMg Zn\n3 3\ndirect\n0.000000 0.000000 0.007225 Mg\n0.000000 0.000000 0.676881 Mg\n0.333333 0.666668 0.483171 Mg\n0.333333 0.666668 0.841927 Zn\n0.000000 0.000000 0.318924 Zn\n0.333333 0.666668 0.171873 Zn\n",
"nsites": 6,
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"elements": [
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"volume": 112.56717105534304,
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"formula_full": "Mg3 Zn3",
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"spacegroup": 156
}
]
}