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/AgPb_d/178
auid=aflow:007343ce135ad047
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag4Pb8
prototype=178
nspecies=2
natoms=12
natoms_orig=12
composition=4,8
density=9.21971
density_orig=9.26311
scintillation_attenuation_length=0.820091
stoichiometry=0.333333333,0.666666667
species=Ag,Pb
species_pp=Ag,Pb_d
dft_type=PAW_PBE
species_pp_version=Ag:PAW_PBE:06Sep2000,Pb_d:PAW_PBE:06Sep2000
species_pp_ZVAL=11,14
species_pp_AUID=eca65d7d992efb48,0e47cf73a95cbfc2
valence_cell_iupac=48
valence_cell_std=76
volume_cell=376.258
volume_atom=31.3548
volume_cell_orig=374.495
volume_atom_orig=31.2079
pressure=0
stress_tensor=-0.08,0,0,0,-0.08,0,0,0,0.09
pressure_residual=-0.02
Pulay_stress=0
geometry=6.361287,6.361287,10.73656,90,90,120
geometry_orig=6.354402,6.354402,10.70942,90,90,120
energy_cell=-36.3866
energy_atom=-3.03222
energy_cutoff=349.8
delta_electronic_energy_convergence=6.96709e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=10,10,5
kpoints=10,10,5
enthalpy_cell=-36.3866
enthalpy_atom=-3.03222
eentropy_cell=-0.00037506
eentropy_atom=-3.1255e-05
enthalpy_formation_cell=4.56173
enthalpy_formation_atom=0.380144
entropic_temperature=-6930.54
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0,0,0
stoich=0.3333 0.6667
calculation_time=45548.1
calculation_memory=2220.5
calculation_cores=12
nbondxx=3.6734,3.2668,3.13
sg=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
sg2=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
spacegroup_orig=194
spacegroup_relax=194
forces=0,0,0.002774;0,0,0.002774;0,0,-0.002774;0,0,-0.002774;0,0,0;0,0,0;-0.000364,-0.00021,0;0.000364,0.00021,0;0.000364,-0.00021,0;0,0.00042,0;0,-0.00042,0;-0.000364,0.00021,0
positions_cartesian=3.18064,1.83635,0.03728;3.18064,-1.83635,5.40556;3.18064,-1.83635,10.69927;3.18064,1.83635,5.331;0,0,0;0,0,5.36828;4.74565,-0.93279,2.68414;1.61563,0.93279,8.05242;1.61563,-0.93279,2.68414;3.18064,-3.64346,2.68414;3.18064,3.64346,8.05242;4.74565,0.93279,8.05242
positions_fractional=0.33333333,0.66666667,0.0034726498;0.66666667,0.33333333,0.50347265;0.66666667,0.33333333,0.99652735;0.33333333,0.66666667,0.49652735;0,0,0;0,0,0.5;0.83068058,0.66136117,0.25;0.16931942,0.33863883,0.75;0.33863883,0.16931942,0.25;0.83068058,0.16931942,0.25;0.16931942,0.83068058,0.75;0.66136117,0.83068058,0.75
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP12
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP12
crystal_family_orig=hexagonal
crystal_system_orig=hexagonal
crystal_class_orig=dihexagonal-dipyramidal
point_group_Hermann_Mauguin_orig=6/mmm
point_group_Schoenflies_orig=D_6h
point_group_orbifold_orig=*622
point_group_type_orig=centrosymmetric
point_group_order_orig=24
point_group_structure_orig=2_x_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=hP12
reciprocal_geometry_orig=1.1418,1.1418,0.5867,90,90,60
reciprocal_volume_cell_orig=0.662359
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=f;a,h
Wyckoff_multiplicities_orig=4;2,6
Wyckoff_site_symmetries_orig=3m.;-3m.,mm2
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=dihexagonal-dipyramidal
point_group_Hermann_Mauguin=6/mmm
point_group_Schoenflies=D_6h
point_group_orbifold=*622
point_group_type=centrosymmetric
point_group_order=24
point_group_structure=2_x_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=hP12
reciprocal_geometry=1.1405,1.1405,0.58521,90,90,60
reciprocal_volume_cell=0.659256
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=f;a,h
Wyckoff_multiplicities=4;2,6
Wyckoff_site_symmetries=3m.;-3m.,mm2
aflow_prototype_label_orig=AB2_hP12_194_f_ah
aflow_prototype_params_list_orig=a,c/a,z2,x3
aflow_prototype_params_values_orig=6.3544,1.68535,0.00542682,0.83057
aflow_prototype_label_relax=AB2_hP12_194_f_ah
aflow_prototype_params_list_relax=a,c/a,z2,x3
aflow_prototype_params_values_relax=6.3613,1.6878,0.503473,0.169319
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgPb_d.178.cif,AgPb_d.178_corner.cif,AgPb_d.178_sconv.cif,AgPb_d.178_sconv_corner.cif,AgPb_d.178_sprim.cif,AgPb_d.178_sprim_corner.cif,AgPb_d.178_structure_relax.json,AgPb_d.178_structure_relax1.json,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,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=aflow30359
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200423_14:13:32_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.