AFLOW REST-API V1.0

AFLOW REST-API V1.0 Frisco Rose - Richard Taylor - Ohad Levy - Cormac Toher - Marco Buongiorno Nardelli - Stefano Curtarolo - 2025 Duke University [aflowlib.org consortium] Use of this data repository implies citation of the work: Curtarolo et al., Comp. Mat. Sci. 58, 227 (2012). [doi:10.1016/j.commatsci.2012.02.002] LICENSE. The data included within the aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.

CONTENT:
aurl=aflowlib.duke.edu:AFLOWDATA/LIB2_RAW/Pb_dV_sv/190
auid=aflow:b5b690c07cd08844
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Pb1V2
prototype=190
nspecies=2
natoms=3
natoms_orig=3
composition=1,2
density=9.37504
density_orig=8.83654
scintillation_attenuation_length=0.87148
stoichiometry=0.333333333,0.666666667
species=Pb,V
species_pp=Pb_d,V_sv
dft_type=PAW_PBE
species_pp_version=Pb_d:PAW_PBE:06Sep2000,V_sv:PAW_PBE:07Sep2000
species_pp_ZVAL=14,13
species_pp_AUID=0e47cf73a95cbfc2,94da8dda3e65c762
valence_cell_iupac=14
valence_cell_std=14
volume_cell=54.7459
volume_atom=18.2486
volume_cell_orig=58.0821
volume_atom_orig=19.3607
pressure=0
stress_tensor=0.3,0,0,0,0.3,0,0,0,0.58
pressure_residual=0.39
Pulay_stress=0
geometry=3.125101,3.125101,6.472805,90,90,120
geometry_orig=3.658168,3.658168,5.011691,90,90,120
energy_cell=-20.4959
energy_atom=-6.83195
energy_cutoff=369.1
delta_electronic_energy_convergence=2.31313e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=15,15,9
kpoints=15,15,9
enthalpy_cell=-20.4959
enthalpy_atom=-6.83195
eentropy_cell=0.0014718
eentropy_atom=0.0004906
enthalpy_formation_cell=1.43877
enthalpy_formation_atom=0.479589
entropic_temperature=-8743.55
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0
stoich=0.3333 0.6667
calculation_time=7804.15
calculation_memory=424.25
calculation_cores=12
nbondxx=3.1251,2.9994,2.4659
sg=P-3m1 #164,P-3m1 #164,P-3m1 #164
sg2=P-3m1 #164,P-3m1 #164,P-3m1 #164
spacegroup_orig=164
spacegroup_relax=164
forces=0,0,0;0,0,0.003313;0,0,-0.003313
positions_cartesian=0,0,0;1.56255,-0.90214,4.07679;1.56255,0.90214,2.39601
positions_fractional=0,0,0;0.66666667,0.33333333,0.62983374;0.33333333,0.66666667,0.37016626
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP3
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP3
crystal_family_orig=hexagonal
crystal_system_orig=trigonal
crystal_class_orig=ditrigonal-scalahedral
point_group_Hermann_Mauguin_orig=-3m
point_group_Schoenflies_orig=D_3d
point_group_orbifold_orig=2*3
point_group_type_orig=centrosymmetric
point_group_order_orig=12
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=HEX
Bravais_lattice_lattice_variation_type_orig=HEX
Bravais_lattice_lattice_system_orig=hexagonal
Bravais_superlattice_lattice_type_orig=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP3
reciprocal_geometry_orig=1.9833,1.9833,1.2537,90,90,60
reciprocal_volume_cell_orig=4.27068
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=a;d
Wyckoff_multiplicities_orig=1;2
Wyckoff_site_symmetries_orig=-3m.;3m.
crystal_family=hexagonal
crystal_system=trigonal
crystal_class=ditrigonal-scalahedral
point_group_Hermann_Mauguin=-3m
point_group_Schoenflies=D_3d
point_group_orbifold=2*3
point_group_type=centrosymmetric
point_group_order=12
point_group_structure=dihedral
Bravais_lattice_lattice_type=HEX
Bravais_lattice_lattice_variation_type=HEX
Bravais_lattice_lattice_system=hexagonal
Bravais_superlattice_lattice_type=HEX
Bravais_superlattice_lattice_variation_type=HEX
Bravais_superlattice_lattice_system=hexagonal
Pearson_symbol_superlattice=hP3
reciprocal_geometry=2.3216,2.3216,0.97071,90,90,60
reciprocal_volume_cell=4.53094
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=a;d
Wyckoff_multiplicities=1;2
Wyckoff_site_symmetries=-3m.;3m.
aflow_prototype_label_orig=AB2_hP3_164_a_d
aflow_prototype_params_list_orig=a,c/a,z2
aflow_prototype_params_values_orig=3.6582,1.36999,0.2511
aflow_prototype_label_relax=AB2_hP3_164_a_d
aflow_prototype_params_list_relax=a,c/a,z2
aflow_prototype_params_values_relax=3.1251,2.07123,0.629834
ael_stiffness_tensor=
ael_compliance_tensor=
files=CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,CONTCAR.relax2,KPOINTS.relax,LOCK,OUTCAR.relax.xz,POSCAR.orig,POSCAR.relax2,Pb_dV_sv.190.cif,Pb_dV_sv.190_corner.cif,Pb_dV_sv.190_sconv.cif,Pb_dV_sv.190_sconv_corner.cif,Pb_dV_sv.190_sprim.cif,Pb_dV_sv.190_sprim_corner.cif,Pb_dV_sv.190_structure_relax.json,Pb_dV_sv.190_structure_relax1.json,aflow.agroup.orig.json.xz,aflow.agroup.orig.out.xz,aflow.agroup.relax.json.xz,aflow.agroup.relax.out.xz,aflow.fgroup.orig.json.xz,aflow.fgroup.orig.out.xz,aflow.fgroup.relax.json.xz,aflow.fgroup.relax.out.xz,aflow.iatoms.orig.json.xz,aflow.iatoms.orig.out.xz,aflow.iatoms.relax.json.xz,aflow.iatoms.relax.out.xz,aflow.in,aflow.pgroup.orig.json.xz,aflow.pgroup.orig.out.xz,aflow.pgroup.relax.json.xz,aflow.pgroup.relax.out.xz,aflow.pgroup_xtal.orig.json.xz,aflow.pgroup_xtal.orig.out.xz,aflow.pgroup_xtal.relax.json.xz,aflow.pgroup_xtal.relax.out.xz,aflow.pgroupk.orig.json.xz,aflow.pgroupk.orig.out.xz,aflow.pgroupk.relax.json.xz,aflow.pgroupk.relax.out.xz,aflow.pgroupk_xtal.orig.json.xz,aflow.pgroupk_xtal.orig.out.xz,aflow.pgroupk_xtal.relax.json.xz,aflow.pgroupk_xtal.relax.out.xz,aflow.qmvasp.out,edata.orig.json,edata.orig.out,edata.relax.json,edata.relax.out
aflow_version=aflow30454
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_15:21:42_GMT-5
keywords=aurl,auid,data_api,data_source,loop,code,compound,prototype,nspecies,natoms,natoms_orig,composition,density,density_orig,scintillation_attenuation_length,stoichiometry,species,species_pp,dft_type,species_pp_version,species_pp_ZVAL,species_pp_AUID,valence_cell_iupac,valence_cell_std,volume_cell,volume_atom,volume_cell_orig,volume_atom_orig,pressure,stress_tensor,pressure_residual,Pulay_stress,geometry,geometry_orig,energy_cell,energy_atom,energy_cutoff,delta_electronic_energy_convergence,delta_electronic_energy_threshold,kpoints_relax,kpoints,enthalpy_cell,enthalpy_atom,eentropy_cell,eentropy_atom,enthalpy_formation_cell,enthalpy_formation_atom,entropic_temperature,PV_cell,PV_atom,spin_cell,spin_atom,spinD,stoich,calculation_time,calculation_memory,calculation_cores,nbondxx,sg,sg2,spacegroup_orig,spacegroup_relax,forces,positions_cartesian,positions_fractional,Bravais_lattice_orig,lattice_variation_orig,lattice_system_orig,Pearson_symbol_orig,Bravais_lattice_relax,lattice_variation_relax,lattice_system_relax,Pearson_symbol_relax,crystal_family_orig,crystal_system_orig,crystal_class_orig,point_group_Hermann_Mauguin_orig,point_group_Schoenflies_orig,point_group_orbifold_orig,point_group_type_orig,point_group_order_orig,point_group_structure_orig,Bravais_lattice_lattice_type_orig,Bravais_lattice_lattice_variation_type_orig,Bravais_lattice_lattice_system_orig,Bravais_superlattice_lattice_type_orig,Bravais_superlattice_lattice_variation_type_orig,Bravais_superlattice_lattice_system_orig,Pearson_symbol_superlattice_orig,reciprocal_geometry_orig,reciprocal_volume_cell_orig,reciprocal_lattice_type_orig,reciprocal_lattice_variation_type_orig,Wyckoff_letters_orig,Wyckoff_multiplicities_orig,Wyckoff_site_symmetries_orig,crystal_family,crystal_system,crystal_class,point_group_Hermann_Mauguin,point_group_Schoenflies,point_group_orbifold,point_group_type,point_group_order,point_group_structure,Bravais_lattice_lattice_type,Bravais_lattice_lattice_variation_type,Bravais_lattice_lattice_system,Bravais_superlattice_lattice_type,Bravais_superlattice_lattice_variation_type,Bravais_superlattice_lattice_system,Pearson_symbol_superlattice,reciprocal_geometry,reciprocal_volume_cell,reciprocal_lattice_type,reciprocal_lattice_variation_type,Wyckoff_letters,Wyckoff_multiplicities,Wyckoff_site_symmetries,aflow_prototype_label_orig,aflow_prototype_params_list_orig,aflow_prototype_params_values_orig,aflow_prototype_label_relax,aflow_prototype_params_list_relax,aflow_prototype_params_values_relax,ael_stiffness_tensor,ael_compliance_tensor,files,aflow_version,catalog,aflowlib_version,aflowlib_date,keywords,aapi
aapi=1.0

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The data included within the aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.
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