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/Bi_dCo/63
auid=aflow:4110ab3f862b0dc7
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Bi2Co1
prototype=63
nspecies=2
natoms=3
natoms_orig=3
composition=2,1
density=10.8909
density_orig=10.7802
scintillation_attenuation_length=0.65836
stoichiometry=0.666666667,0.333333333
species=Bi,Co
species_pp=Bi_d,Co
dft_type=PAW_PBE
species_pp_version=Bi_d:PAW_PBE:06Sep2000,Co:PAW_PBE:06Sep2000
species_pp_ZVAL=15,9
species_pp_AUID=bba01b714d812459,9c4653e42c9f870b
valence_cell_iupac=15
valence_cell_std=19
volume_cell=72.7119
volume_atom=24.2373
volume_cell_orig=73.4587
volume_atom_orig=24.4862
pressure=0
stress_tensor=-0.22,0,0,0,-0.22,0,0,0,-0.08
pressure_residual=-0.18
Pulay_stress=0
geometry=3.861675,3.861675,5.630199,90,90,120
geometry_orig=5.17407,5.17407,3.168458,90,90,120
energy_cell=-14.5538
energy_atom=-4.85126
energy_cutoff=375.2
delta_electronic_energy_convergence=1.67145e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=12,12,16
kpoints=12,12,16
enthalpy_cell=-14.5538
enthalpy_atom=-4.85126
eentropy_cell=0.00045731
eentropy_atom=0.000152437
enthalpy_formation_cell=0.629285
enthalpy_formation_atom=0.209762
entropic_temperature=-3824.24
PV_cell=0
PV_atom=0
spin_cell=6e-06
spin_atom=2e-06
spinD=0,0,0
stoich=0.6667 0.3333
calculation_time=63557.7
calculation_memory=1321.54
calculation_cores=12
nbondxx=3.5711,2.6435,3.8617
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=0,0,0.000122;0,0,-0.000122;0,0,0
positions_cartesian=0,0,0.45644;1.93084,1.11477,3.29702;1.93084,-1.11477,1.87673
positions_fractional=0,0,0.081070848;0.33333333,0.66666667,0.58559582;0.66666667,0.33333333,0.33333333
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=BCC
Bravais_superlattice_lattice_variation_type_orig=BCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cI2
reciprocal_geometry_orig=1.4022,1.4022,1.983,90,90,60
reciprocal_volume_cell_orig=3.37673
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=d;a
Wyckoff_multiplicities_orig=2;1
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=1.8788,1.8788,1.116,90,90,60
reciprocal_volume_cell=3.41141
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=d;a
Wyckoff_multiplicities=2;1
Wyckoff_site_symmetries=3m.;-3m.
aflow_prototype_label_orig=A2B_hP3_164_d_a
aflow_prototype_params_list_orig=a,c/a,z2
aflow_prototype_params_values_orig=5.1741,0.612377,0.666667
aflow_prototype_label_relax=A2B_hP3_164_d_a
aflow_prototype_params_list_relax=a,c/a,z2
aflow_prototype_params_values_relax=3.8617,1.45796,0.252262
ael_stiffness_tensor=
ael_compliance_tensor=
files=Bi_dCo.63.cif,Bi_dCo.63_corner.cif,Bi_dCo.63_sconv.cif,Bi_dCo.63_sconv_corner.cif,Bi_dCo.63_sprim.cif,Bi_dCo.63_sprim_corner.cif,Bi_dCo.63_structure_relax.json,Bi_dCo.63_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=aflow30168
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200424_09:55:34_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.