Entry: 246feaab-9fba-46ef-964c-7b854ed01ea5
| Entry type | VASP |
| Authors | A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
| Contact | |
| Description | ZrS2/f2d084a5631bb7f2 Bilayer (039atoms / θ=19.107º) The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design. Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time. Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch. All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials. 🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers 🔗 All generated bilayers: Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database 🔗 Related article: Title: A high-throughput framework and database for twisted 2D van der Waals bilayers DOI: 10.1038/s41524-025-01892-z 🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow): GitHub repository and Tutorial for the SAMBA code |
| Keywords | twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
| Dataset | Twisted 2D van der Waals Homo and Hetero Bilayers |
| Upload date | 2026-03-06T20:03:48 UTC |
| Files | KPOINTS, INCAR, OUTCAR, fields.yml, POSCAR, vasprun.xml |
| Published | True |
| User | |
| Referenced in collections | |
| VASP version (vasp_version) | 6.2.0 |
| Formula (formula) | Zr7P18S14 |
| Atomic symbols (atomic_symbols) | P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, Zr, Zr, Zr, Zr, Zr, Zr, Zr, S, S, S, S, S, S, S, S, S, S, S, S, S, S |
| Stoichiometry (anonymized_formula) | A7B14C18 |
| Run type (run_type) | GGA+U+vdW-no-correction |
| Space group (space_group) | P1 |
| Lattice type (lattice_type) | triclinic |
| Elements (elements) | P, S, Zr |
| Number of sites (number_of_sites) | 39 |
| Number of elements (number_of_elements) | 3 |
| Dimensionality (dimensionality) | 2 |
| Final energy (final_energy) | -246.53332391 |
| Final energy per atom (final_energy_per_atom) | -6.32136727974359 |
| Fermi level (fermi_level) | -1.16169924 |
| Hubbard (is_hubbard) | False |
| Spin polarized (is_spin_polarized) | False |
| Metal (is_metal) | False |
| Hubbards: |
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| Lattice: |
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| Structure: |
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| Reciprocal lattice: |
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| Name | DB Name | Description | Value |
|---|---|---|---|
| Unique Structure ID | id | ID that uniquely identifies the structure: formula (bottom monolayer + top monolayer) + 16-digit ID (bilayer) + 8-digit ID (single lattice) | 'P2+ZrS2_f2d084a5631bb7f2+b8387449' |
| Number of layers | number_layers | Number of layers | 2 |
| Unique ID - monolayers | id_layers | IDs of the monolayers used in the construction of the : [ formula + 16-digit ID (bottom monolayer), formula + 16-digit ID (top monolayer) ] | ['P2_e1ce89fc84104d4f', 'ZrS2_6098a9582e7b40ca'] |
| Chemical formula | formula | Chemical formula of the bilayer: formula (bottom monolayer + top monolayer) | 'P2+ZrS2' |
| Types of ions - layers | type_ions_layers | Types of ions present in each layer | [['P'], ['Zr', 'S']] |
| Number of ions - layers | number_ions_layers | Total number of ions in each layer | [18, 21] |
| Type ions - layers | number_type_ions_layers | Total number of each ion type in each layer | [[18], [7, 14]] |
| Range ions - layers | range_ions_layers | Ion ranges in the POSCAR file that make up each layer | ['1:18', '19:39'] |
| Total number of ions | number_ions | Total number of ions in the structure | 39 |
| Publication DOI | doi | Digital Object Identifier (DOI) of the reference article describing the dataset | '10.1038/s41524-025-01892-z' |
| Article Reference | article | Title of the publication associated with the dataset | 'A high-throughput framework and database for twisted 2D vander Waals bilayers' |
| Dataset in midb database | dataset | https://www.midb.cloud/search?show_pt=no&query=(dataset==%27Twisted%202D%20van%20der%20Waals%20Homo%20and%20Hetero%20Bilayers%27) | 'https://www.midb.cloud/search?show_pt=no&query=(dataset==%27Twisted%202D%20van%20der%20Waals%20Homo%20and%20Hetero%20Bilayers%27)' |
| Percentage mismatch - Area | area_perc_mismatch | Percentage mismatch between the cell areas of the layers (before structural deformation), in % | [[-2.3283, 2.3838]] |
| Percentage variation - Area | perc_area_change | Percentage variation applied to the area of each layer, in % | [-1.1676, 1.1884] |
| Percentage variation - Vector modulus | perc_mod_vectors_change | Percentage variation applied in the modulus of each layer’s lattice vectors, in % | [[-0.5855, -0.5855], [0.5924, 0.5924]] |
| Percentage mismatch - Opening angles | angle_perc_mismatch | Percentage mismatch between opening angles in layer cells (before structural deformation), in % | [[0.0, 0.0]] |
| Percentage variation - Opening angles | perc_angle_change | Percentage variation applied to cells opening angle, in % | [0.0, 0.0] |
| Twist angle | rotation_angle | Twist angle applied to top layer, in degrees | [19.107] |
| Supercell matrix | supercell_matrix | Layer transformation matrices to generate the bilayer | [[[3, 0], [3, 3]], [[3, 1], [3, 3]]] |
| Deformation matrix | deformation_matrix | Deformation matrices applied to each layer for lattice matching | [[[0.994144949, 0.0], [0.0, 0.994144949]], [[1.005924427, 0.0], [0.0, 1.005924427]]] |
| Strain matrix | strain_matrix | Strain matrices applied to each layer for lattice matching | [[[-0.00583791, 0.0], [0.0, -0.00583791]], [[0.005941976, 0.0], [0.0, 0.005941976]]] |
| Lateral displacement | shift_plane | Lateral displacement applied to top layer, as a fraction of the lattice vectors (A1, A2) | [0.166666666666667, 0.125] |
| Vertical separation | z_separation | Vertical separation applied between the two layers, in Angs. | [3.318406259848357] |
| Thicknesses - layers | thickness | Thicknesses of the layers that make up the bilayer, in Angs. | [1.300241289479033, 2.903697564868722] |
| Thicknesses - bilayer | total_thickness | Total bilayer thicknesses, in Angs. | 7.522345114196112 |
| Braval lattice type | lattice_type | Braval lattice type | 'triclinic' |
| Lattice symmetry point group | point_group | Lattice symmetry point group (Hermann-Mauguin Notation): [bilayer, bottom monolayer, top monolayer] | ['1', '1', '1'] |
| Lattice symmetry space group | space_group | Lattice symmetry space group (Hermann-Mauguin Notation): [bilayer, bottom monolayer, top monolayer] | ['P1', 'P1', 'P1'] |
| Lattice symmetry space group number | space_group_number | Lattice symmetry space group number (International Table for Crystallography): [bilayer, bottom monolayer, top monolayer] | [1, 1, 1] |
| Inversion symmetry | inversion_symmetry | Inversion symmetry in the structure and generating layers (before structural deformation): [bilayer, bottom monolayer, top monolayer] | [False, False, False] |
| Pseudo | pseudo_type | Type of pseudopotential used in VASP calculation | 'PAW_PBE' |
| exchange-correlation functional | exchange_correlation_functional | Type of exchange and correlation functional used in the VASP calculation | 'GGA' |
| vdW | vdW | Van der Waals type used in VASP calculation | 'optB86b' |
| Non collinear | non_collinear | Choice in using non-collinear calculus | '.TRUE.' |
| SOC | spin_orbit | Choice in using spin-orbit coupling calculations | '.TRUE.' |
| Vector A1 | a1 | Cell lattice vector A1, whose coordinates are in Angs. | [9.748030444471, 0.0, 0.0] |
| Vector A2 | a2 | Cell lattice vector A2, whose coordinates are in Angs. | [4.874015222489, 8.442042001575, 0.0] |
| Vector A3 | a3 | Cell lattice vector A3, whose coordinates are in Angs. | [0.0, 0.0, 22.52043872812782] |
| Module - lattice vectors | module_a1_a2_a3 | Module of the lattice vectors, in Angs. | [9.748030444471, 9.74803044442368, 22.52043872812782] |
| Opening angle - lattice vectors | angle_a1a2_a1a3_a2a3 | Opening angle of the lattice vectors, in degrees: between [A1/A2, A1/A3, A2/A3] | [59.99999999811892, 90.0, 90.0] |
| Cell area | cell_area | Cell area, in Angs^2 | 82.293282444856 |
| Vector B1 | b1 | Reciprocal lattice vector B1, whose coordinates are in Angs^(−1) | [0.644559466958103, -0.372136581785198, 0.0] |
| Vector B2 | b2 | Reciprocal lattice vector B2, whose coordinates are in Angs^(−1) | [0.0, 0.744273163531685, 0.0] |
| Vector B3 | b3 | Reciprocal lattice vector B3, whose coordinates are in Angs^(−1) | [0.0, 0.0, 0.278999240779974] |
| Modules - reciprocal lattice | module_b1_b2_b3 | Module of the vectors of the reciprocal lattice, in Angs^(−1) | [0.744273163528072, 0.744273163531685, 0.278999240779974] |
| Opening angle - ZB vectors | angle_b1b2_b1b3_b2b3 | Opening angles between reciprocal lattice vectors, in degrees: between [B1/B2, B1/B3, B2/B3] | [120.00000000188108, 90.0, 90.0] |
| Area - ZB | zb_area | Area of the 1st Brillouin zone (in the kxky plane), in Angs^(−2) | 0.479728313557204 |
| Coordinates - ions | direct_coord_ions | Direct coordinates of lattice ions (k1, k2, k3) | [[0.00096197169362, 0.334026753600149, 0.333836523633977], [0.998299005097763, 0.667811318326379, 0.333874337013263], [0.331696218955685, 0.333309332288771, 0.332008354899394], [0.666816692665172, 0.335270565825148, 0.332037845165317], [0.330655814114657, 0.667811810867157, 0.333523858884021], [0.666868304035845, 0.665866942753077, 0.333941049531831], [0.334698007828386, 0.997614077735705, 0.333639032550842], [0.668357766969024, 0.998349367605186, 0.332198277303313], [0.000795127666365, 0.001631076767239, 0.333646974473062], [0.224574500225387, 0.220348005890159, 0.388736518852589], [0.555618051561993, 0.222543951980889, 0.386260656343268], [0.221665569619631, 0.55381512144448, 0.388616788186397], [0.887232279078233, 0.224672984727064, 0.388729151060431], [0.553304469985022, 0.555551558526481, 0.388659623361732], [0.222078022937559, 0.888914345149864, 0.389744409919274], [0.888762754537623, 0.555653346331184, 0.389703572948605], [0.557415360615295, 0.888876891284163, 0.388872452482175], [0.888531617477277, 0.891287193089042, 0.388854546627712], [0.309740945560001, 0.410481469266287, 0.601858947027345], [0.738092261917842, 0.26781288221212, 0.601912961643031], [0.452401420268025, 0.696520618769632, 0.601543847323804], [0.881096516606021, 0.553270434431163, 0.602012412487717], [0.595404811517504, 0.981816570194134, 0.601708488184698], [0.023926260287901, 0.83907870865113, 0.60159041593797], [0.166537862236346, 0.124819259572227, 0.601425876938016], [0.356779467304257, 0.172091896946157, 0.665621035374997], [0.49998149979222, 0.45898310749957, 0.665936621239936], [0.214224691171175, 0.886969559764097, 0.665643143330996], [0.928795222813655, 0.314987083930298, 0.666031381937529], [0.642717017481189, 0.744039357405988, 0.665956690876811], [0.071777950052201, 0.601060464677431, 0.66590290715515], [0.786146164606372, 0.02912675541117, 0.665826859882841], [0.547686635898671, 0.220114182909391, 0.537936730299108], [0.262389136363318, 0.64879062789224, 0.537363102046257], [0.691349023147914, 0.505346190767646, 0.537442952883914], [0.404350671228414, 0.934825598026443, 0.537095280828538], [0.119114744219331, 0.363525968373544, 0.537413817874786], [0.833101118795916, 0.79112740049321, 0.537361972679072], [0.976055043667039, 0.076857218613888, 0.537239650231399]] |
| Labels - ions | label_ions | lattice ions label | ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] |
| k-path | kpath | k-points (in the k-path) for calculating the band structure plot, in direct coordinates | [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.3333333333, 0.6666666667, 0.0], [0.0, 0.0, 0.0]] |
| Labels - kpoints | kpath_label | k-points labels in the k-path | ['Gamma', 'M', 'K', 'Gamma'] |
| lorbit tag | lorbit | lorbit tag used in VASP package (without SO) | 11 |
| ispin tag | ispin | ispin tag used in VASP package (without SO) | 2 |
| Number - kpoints | nk | Total number of k-points in band structure calculation (without SO) | 150 |
| Number - bands | nb | Number of bands in the calculation of the band structure (without SO) | 360 |
| Number - electrons | ne | Number of electrons in the calculation of the band structure (without SO) | 258.0 |
| Energy gap | gap | Energy gap value between the valence and conduction bands, in eV (without SO) | 0.9338 |
| E valence band maximum | e_vbm | Energy value for the valence band maximum, given by (E_vbm - e_fermi) in eV (without SO) | -1.2251 |
| E conduction band minimum | e_cbm | Energy value for the conduction band minimum, given by (E_cbm - e_fermi) in eV (without SO) | -0.2913 |
| index valence band maximum | vbm | Valence maximum - band index (without SO) | 129 |
| index conduction band minimum | cbm | Conduction minimum - band index (without SO) | 130 |
| Type of gap | type_gap | type of gap: No-Gap, direct or indirect (without SO) | 'indirect' |
| Valence maximum - kpoint | k_vbm | k-point referring to the valence band maximum, in direct coordinates (without SO) | [0.5, 0.5, 0.0] |
| Conduction minimum - kpoint | k_cbm | k-point referring to the conduction band minimum, in direct coordinates (without SO) | [0.33673469, 0.66326531, 0.0] |
| Fermi energy | e_fermi | Fermi energy, in eV (without SO) | -1.1689 |
| Vacuum energy | e_vacuum | Vacuum energy extracted from the potential energy plateau, in eV (without SO) | 4.9606971947908 |
| Total energy | total_energy | Total energy of the system, in eV (without SO) | -246.02899543 |
| Energy per ion | e_per_ion | Total energy divided by the total number of ions, in eV (without SO) | -6.308435780256411 |
| Energy per area | e_per_area | Total energy divided by cell area, in eV/Angs^2 (without SO) | -2.989660736826993 |
| Binding energ | e_binding | Binding energy, ∆E between the bilayer and the isolated layers, in meV/Angs^2 | 18.482578810873022 |
| Slide energy | e_slide | Slide energy, highest value ∆E in xy-scan approach, in meV/Angs^2 | 0.004739147454 |
| Charge transfer | charge_transfer | Charge transfer between layers, in e/cm^2: [∆Q[bottom monolayer, type ion 1, type ion 2, ...], ∆Q[top monolayer, type ion 1, type ion 2, ...]] (without SO) | [[-16198280000000.0, -16198280000000.0], [16198280000000.0, 5259968000000.0, 10938320000000.0]] |
| lorbit tag (SO) | lorbit_SO | lorbit tag used in VASP package (with SO) | 11 |
| ispin tag (SO) | ispin_SO | ispin tag used in VASP package (with SO) | 1 |
| Number - kpoints (SO) | nk_SO | Total number of k-points in band structure calculation (with SO) | 150 |
| Number - bands (SO) | nb_SO | Number of bands in the calculation of the band structure (with SO) | 360 |
| Number - electrons (SO) | ne_SO | Number of electrons in the calculation of the band structure (with SO) | 258.0 |
| Energy gap (SO) | gap_SO | Energy gap value between the valence and conduction bands, in eV (with SO) | 0.933 |
| E valence band maximum (SO) | e_vbm_SO | Energy value for the valence band maximum, given by (E_vbm - e_fermi_SO) in eV (with SO) | -1.2246 |
| E conduction band minimum (SO) | e_cbm_SO | Energy value for the conduction band minimum, given by (E_cbm - e_fermi_SO) in eV (with SO) | -0.2916 |
| index valence band maximum (SO) | vbm_SO | Valence band index (with SO) | 258 |
| index conduction band minimum (SO) | cbm_SO | Conduction band index (with SO) | 259 |
| Type Gap So | type_gap_SO | Not available | 'indirect' |
| Valence maximum - kpoint (SO) | k_vbm_SO | k-point referring to the valence band maximum, in direct coordinates (with SO) | [0.33333333, 0.66666667, 0.0] |
| Conduction minimum - kpoint (SO) | k_cbm_SO | k-point referring to the conduction band minimum, in direct coordinates (with SO) | [0.5, 0.5, 0.0] |
| Fermi energy (SO) | e_fermi_SO | Fermi energy, in eV (with SO) | -1.1617 |
| Vacuum energy (SO) | e_vacuum_SO | Vacuum energy extracted from the potential energy plateau, in eV (with SO) | 4.9606971947908 |
| Total energy (SO) | total_energy_SO | Total energy of the system, in eV (with SO) | -246.53332391 |
| Energy per ion (SO) | e_per_ion_SO | Total energy divided by the total number of ions, in eV (with SO) | -6.32136727974359 |
| Energy per area (SO) | e_per_area_SO | Total energy divided by cell area, in eV/Angs^2 (with SO) | -2.995789165114416 |
| Charge transfer (SO) | charge_transfer_SO | Charge transfer between layers, in e/cm2: [∆Q[bottom monolayer, type ion 1, type ion 2, ...], ∆Q[top monolayer, type ion 1, type ion 2, ...]] (with SO) | [[-16207030000000.0, -16207030000000.0], [16206180000000.0, 5286944000000.0, 10919240000000.0]] |
