HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"meta": {
"api_version": "1.1.0",
"query": {
"representation": "v1/structures"
},
"more_data_available": true,
"provider": {
"name": "NIST-JARVIS",
"description": "JARVIS-DFT dataset for 3D and 2D materials.",
"prefix": "jarvis",
"homepage": "https://jarvis.nist.gov/jarvisdft"
},
"data_returned": 77096
},
"links": {
"base_url": {
"href": "https://jarvis.nist.gov/optimade/jarvisdft",
"meta": {
"_jarvis_version": "1.0"
}
},
"next": "https://jarvis.nist.gov/optimade/jarvisdft/v1/structures/?filter=nelements%3E%3D1&page=4",
"previous": "https://jarvis.nist.gov/optimade/jarvisdft/v1/structures/?filter=nelements%3E%3D1&page=2"
},
"data": [
{
"id": "85149",
"type": "structures",
"attributes": {
"nsites": 5,
"species": [
{
"mass": null,
"name": "Eu",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Eu"
]
},
{
"mass": null,
"name": "O",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"O"
]
}
],
"elements": [
"Eu",
"O"
],
"nelements": 2,
"_jarvis_crys": "trigonal",
"_jarvis_icsd": "659185",
"_jarvis_slme": 0.0,
"_jarvis_ehull": 0.0076,
"_jarvis_encut": 850,
"last_modified": "2024-03-26T14:23:13.301520+00:00",
"_jarvis_search": "-Eu-O",
"_jarvis_source": "JARVIS-DFT-3D",
"_jarvis_hse_gap": -99999,
"dimension_types": [
1,
1,
1
],
"elements_ratios": [
0.4,
0.6
],
"lattice_vectors": [
[
3.753226089104405,
-0.0002438535057682,
0.0001101915023119
],
[
-1.8768239843846026,
3.2507543578229074,
-1.1986164e-09
],
[
0.0001682479442373,
9.7329860901e-05,
5.9201312897191904
]
],
"_jarvis_spillage": -99999,
"species_at_sites": [
"Eu",
"Eu",
"O",
"O",
"O"
],
"_jarvis_reference": "https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85149",
"_jarvis_spg_number": 164,
"structure_features": [],
"_jarvis_mbj_bandgap": 5.432,
"nperiodic_dimensions": 3,
"_jarvis_magmom_oszicar": 0.0,
"_jarvis_bulk_modulus_kv": 148.38,
"_jarvis_shear_modulus_gv": 64.23,
"cartesian_site_positions": [
[
1.8765376334715103,
1.0834195096377897,
4.451903460067612
],
[
4.236652848947506e-05,
2.167190490362211,
1.4683365399323878
],
[
0.0,
0.0,
0.0
],
[
1.8765652297005273,
1.0834347066624643,
2.098570942673144
],
[
1.4770299472639408e-05,
2.167175293337535,
3.821669057326856
]
],
"chemical_formula_reduced": "Eu2O3",
"_jarvis_optb88vdw_bandgap": 4.072,
"_jarvis_exfoliation_energy": -99999,
"_jarvis_kpoint_length_unit": 20,
"chemical_formula_anonymous": "A3B2",
"chemical_formula_descriptive": "Eu2O3",
"_jarvis_optb88vdw_total_energy": -6.44621,
"_jarvis_formation_energy_peratom": -3.71435
}
},
{
"id": "36362",
"type": "structures",
"attributes": {
"nsites": 3,
"species": [
{
"mass": null,
"name": "Co",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Co"
]
},
{
"mass": null,
"name": "Cr",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Cr"
]
},
{
"mass": null,
"name": "Te",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Te"
]
}
],
"elements": [
"Te",
"Co",
"Cr"
],
"nelements": 3,
"_jarvis_crys": "cubic",
"_jarvis_icsd": "",
"_jarvis_slme": -99999,
"_jarvis_ehull": 0.2459,
"_jarvis_encut": 500,
"last_modified": "2024-03-26T14:23:13.301520+00:00",
"_jarvis_search": "-Co-Cr-Te",
"_jarvis_source": "JARVIS-DFT-3D",
"_jarvis_hse_gap": -99999,
"dimension_types": [
1,
1,
1
],
"elements_ratios": [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
],
"lattice_vectors": [
[
2.9409968109485445,
2.9409968109485445,
0.0
],
[
2.9409968109485445,
0.0,
-2.9409968109485445
],
[
0.0,
2.9409968109485445,
-2.9409968109485445
]
],
"_jarvis_spillage": -99999,
"species_at_sites": [
"Co",
"Cr",
"Te"
],
"_jarvis_reference": "https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36362",
"_jarvis_spg_number": 216,
"structure_features": [],
"_jarvis_mbj_bandgap": 0.0,
"nperiodic_dimensions": 3,
"_jarvis_magmom_oszicar": 3.001,
"_jarvis_bulk_modulus_kv": 116.1,
"_jarvis_shear_modulus_gv": 14.64,
"cartesian_site_positions": [
[
0.0,
0.0,
0.0
],
[
4.4115,
4.4115,
-4.4115
],
[
1.4705,
1.4705,
-1.4705
]
],
"chemical_formula_reduced": "CoCrTe",
"_jarvis_optb88vdw_bandgap": 0.0,
"_jarvis_exfoliation_energy": -99999,
"_jarvis_kpoint_length_unit": 35,
"chemical_formula_anonymous": "ABC",
"chemical_formula_descriptive": "CrCoTe",
"_jarvis_optb88vdw_total_energy": -3.84917,
"_jarvis_formation_energy_peratom": 0.13824
}
},
{
"id": "79989",
"type": "structures",
"attributes": {
"nsites": 4,
"species": [
{
"mass": null,
"name": "Ir",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Ir"
]
},
{
"mass": null,
"name": "Y",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Y"
]
},
{
"mass": null,
"name": "Zn",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Zn"
]
}
],
"elements": [
"Y",
"Zn",
"Ir"
],
"nelements": 3,
"_jarvis_crys": "cubic",
"_jarvis_icsd": "",
"_jarvis_slme": -99999,
"_jarvis_ehull": 0.0,
"_jarvis_encut": 500,
"last_modified": "2024-03-26T14:23:13.301520+00:00",
"_jarvis_search": "-Ir-Y-Zn",
"_jarvis_source": "JARVIS-DFT-3D",
"_jarvis_hse_gap": -99999,
"dimension_types": [
1,
1,
1
],
"elements_ratios": [
0.5,
0.25,
0.25
],
"lattice_vectors": [
[
0.0,
3.479335816326643,
3.479335816326643
],
[
3.479335816326643,
0.0,
3.479335816326643
],
[
3.479335816326643,
3.479335816326643,
0.0
]
],
"_jarvis_spillage": -99999,
"species_at_sites": [
"Ir",
"Y",
"Y",
"Zn"
],
"_jarvis_reference": "https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-79989",
"_jarvis_spg_number": 225,
"structure_features": [],
"_jarvis_mbj_bandgap": -99999,
"nperiodic_dimensions": 3,
"_jarvis_magmom_oszicar": 0.0,
"_jarvis_bulk_modulus_kv": -99999,
"_jarvis_shear_modulus_gv": -99999,
"cartesian_site_positions": [
[
1.7396630413200174,
1.7396630413200174,
1.7396630413200174
],
[
3.47934,
3.47934,
3.47934
],
[
0.0,
0.0,
0.0
],
[
5.21901,
5.21901,
5.21901
]
],
"chemical_formula_reduced": "IrY2Zn",
"_jarvis_optb88vdw_bandgap": 0.0,
"_jarvis_exfoliation_energy": -99999,
"_jarvis_kpoint_length_unit": 80,
"chemical_formula_anonymous": "A2BC",
"chemical_formula_descriptive": "Y2ZnIr",
"_jarvis_optb88vdw_total_energy": -3.67729,
"_jarvis_formation_energy_peratom": -0.72624
}
},
{
"id": "85206",
"type": "structures",
"attributes": {
"nsites": 8,
"species": [
{
"mass": null,
"name": "Ba",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Ba"
]
},
{
"mass": null,
"name": "Na",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"Na"
]
},
{
"mass": null,
"name": "O",
"attached": null,
"nattached": null,
"concentration": [
1.0
],
"original_name": null,
"chemical_symbols": [
"O"
]
}
],
"elements": [
"Na",
"O",
"Ba"
],
"nelements": 3,
"_jarvis_crys": "orthorhombic",
"_jarvis_icsd": "",
"_jarvis_slme": -99999,
"_jarvis_ehull": 0.0565,
"_jarvis_encut": 850,
"last_modified": "2024-03-26T14:23:13.301520+00:00",
"_jarvis_search": "-Ba-Na-O",
"_jarvis_source": "JARVIS-DFT-3D",
"_jarvis_hse_gap": -99999,
"dimension_types": [
1,
1,
1
],
"elements_ratios": [
0.5,
0.25,
0.25
],
"lattice_vectors": [
[
-6.639458558348451,
0.0,
0.0
],
[
0.0,
0.0,
-6.903073938478222
],
[
3.3197292791742257,
-7.5753696148777685,
0.0
]
],
"_jarvis_spillage": -99999,
"species_at_sites": [
"Ba",
"Ba",
"Ba",
"Ba",
"Na",
"Na",
"O",
"O"
],
"_jarvis_reference": "https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85206",
"_jarvis_spg_number": 67,
"structure_features": [],
"_jarvis_mbj_bandgap": -99999,
"nperiodic_dimensions": 3,
"_jarvis_magmom_oszicar": 0.0,
"_jarvis_bulk_modulus_kv": -99999,
"_jarvis_shear_modulus_gv": -99999,
"cartesian_site_positions": [
[
3.3197300153922367e-06,
-6.239471673790425,
-1.3599371627635362
],
[
-3.319733319730014,
-1.3358983262095743,
-5.543132837236463
],
[
-3.3197266802699863,
-6.239471673790425,
-5.543132837236463
],
[
-3.3197300149647633e-06,
-1.3358983262095743,
-1.3599371627635362
],
[
0.0,
-3.787685,
-4.793433727638745
],
[
-3.31973,
-3.787685,
-2.109636272361256
],
[
-1.659865,
0.0,
0.0
],
[
-4.979595,
0.0,
0.0
]
],
"chemical_formula_reduced": "Ba2NaO",
"_jarvis_optb88vdw_bandgap": 0.0,
"_jarvis_exfoliation_energy": -99999,
"_jarvis_kpoint_length_unit": 75,
"chemical_formula_anonymous": "A2BC",
"chemical_formula_descriptive": "Ba2NaO",
"_jarvis_optb88vdw_total_energy": -1.76175,
"_jarvis_formation_energy_peratom": -1.35745
}
}
]
}