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/In_dPb_d/1
auid=aflow:2b2eb1eb6f433d7b
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Pb1
prototype=1
nspecies=1
natoms=1
natoms_orig=1
composition=1
density=10.9123
density_orig=10.8658
scintillation_attenuation_length=0.636837
stoichiometry=1
species=Pb
species_pp=Pb_d
dft_type=PAW_PBE
species_pp_version=Pb_d:PAW_PBE:06Sep2000
species_pp_ZVAL=14
species_pp_AUID=0e47cf73a95cbfc2
valence_cell_iupac=4
valence_cell_std=4
volume_cell=31.5298
volume_atom=31.5298
volume_cell_orig=31.6649
volume_atom_orig=31.6649
pressure=0
stress_tensor=0.31,0,0,0,0.31,0,0,0,0.31
pressure_residual=0.31
Pulay_stress=0
geometry=3.546055,3.546055,3.546055,60,60,60
geometry_orig=3.551112,3.551112,3.551112,60,60,60
energy_cell=-3.70471
energy_atom=-3.70471
energy_cutoff=333
delta_electronic_energy_convergence=6.1854e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=32,32,32
kpoints=32,32,32
enthalpy_cell=-3.70471
enthalpy_atom=-3.70471
eentropy_cell=3.615e-05
eentropy_atom=3.615e-05
enthalpy_formation_cell=-5e-06
enthalpy_formation_atom=-5e-06
entropic_temperature=0
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0
stoich=1.0000
calculation_time=4183.04
calculation_memory=1405.93
calculation_cores=12
nbondxx=3.5461
sg=Fm-3m #225,Fm-3m #225,Fm-3m #225
sg2=Fm-3m #225,Fm-3m #225,Fm-3m #225
spacegroup_orig=225
spacegroup_relax=225
forces=0,0,0
positions_cartesian=0,0,0
positions_fractional=0,0,0
Bravais_lattice_orig=FCC
lattice_variation_orig=FCC
lattice_system_orig=cubic
Pearson_symbol_orig=cF4
Bravais_lattice_relax=FCC
lattice_variation_relax=FCC
lattice_system_relax=cubic
Pearson_symbol_relax=cF4
crystal_family_orig=cubic
crystal_system_orig=cubic
crystal_class_orig=hexoctahedral
point_group_Hermann_Mauguin_orig=m-3m
point_group_Schoenflies_orig=O_h
point_group_orbifold_orig=*432
point_group_type_orig=centrosymmetric
point_group_order_orig=48
point_group_structure_orig=2_x_symmetric
Bravais_lattice_lattice_type_orig=FCC
Bravais_lattice_lattice_variation_type_orig=FCC
Bravais_lattice_lattice_system_orig=cubic
Bravais_superlattice_lattice_type_orig=FCC
Bravais_superlattice_lattice_variation_type_orig=FCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cF4
reciprocal_geometry_orig=2.167,2.167,2.167,109.47,109.47,109.47
reciprocal_volume_cell_orig=7.8336
reciprocal_lattice_type_orig=BCC
reciprocal_lattice_variation_type_orig=BCC
Wyckoff_letters_orig=a
Wyckoff_multiplicities_orig=4
Wyckoff_site_symmetries_orig=m-3m
crystal_family=cubic
crystal_system=cubic
crystal_class=hexoctahedral
point_group_Hermann_Mauguin=m-3m
point_group_Schoenflies=O_h
point_group_orbifold=*432
point_group_type=centrosymmetric
point_group_order=48
point_group_structure=2_x_symmetric
Bravais_lattice_lattice_type=FCC
Bravais_lattice_lattice_variation_type=FCC
Bravais_lattice_lattice_system=cubic
Bravais_superlattice_lattice_type=FCC
Bravais_superlattice_lattice_variation_type=FCC
Bravais_superlattice_lattice_system=cubic
Pearson_symbol_superlattice=cF4
reciprocal_geometry=2.1701,2.1701,2.1701,109.47,109.47,109.47
reciprocal_volume_cell=7.86716
reciprocal_lattice_type=BCC
reciprocal_lattice_variation_type=BCC
Wyckoff_letters=a
Wyckoff_multiplicities=4
Wyckoff_site_symmetries=m-3m
aflow_prototype_label_orig=A_cF4_225_a
aflow_prototype_params_list_orig=a
aflow_prototype_params_values_orig=5.022
aflow_prototype_label_relax=A_cF4_225_a
aflow_prototype_params_list_relax=a
aflow_prototype_params_values_relax=5.0149
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,In_dPb_d.1.cif,In_dPb_d.1_corner.cif,In_dPb_d.1_sconv.cif,In_dPb_d.1_sconv_corner.cif,In_dPb_d.1_sprim.cif,In_dPb_d.1_sprim_corner.cif,In_dPb_d.1_structure_relax.json,In_dPb_d.1_structure_relax1.json,KPOINTS.relax,LOCK,OUTCAR.relax.xz,POSCAR.orig,POSCAR.relax2,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=aflow30350
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_21:15:25_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

Disclaimer

The data included within the aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.
AFLOW and AFLOWLIB.ORG come with ABSOLUTELY NO WARRANTY, to the extent permitted by applicable law.