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_dV_sv/477
auid=aflow:aef1e50fcbc00b6a
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Bi5V1
prototype=477
nspecies=2
natoms=6
natoms_orig=6
composition=5,1
density=10.5106
density_orig=10.6381
scintillation_attenuation_length=0.658152
stoichiometry=0.833333333,0.166666667
species=Bi,V
species_pp=Bi_d,V_sv
dft_type=PAW_PBE
species_pp_version=Bi_d:PAW_PBE:06Sep2000,V_sv:PAW_PBE:07Sep2000
species_pp_ZVAL=15,13
species_pp_AUID=bba01b714d812459,94da8dda3e65c762
valence_cell_iupac=30
valence_cell_std=30
volume_cell=173.13
volume_atom=28.855
volume_cell_orig=171.054
volume_atom_orig=28.509
pressure=0
stress_tensor=0.08,0,0,0,0.08,0,0,0,0.12
pressure_residual=0.09
Pulay_stress=0
geometry=3.412339,3.412339,14.86853,90,90,90
geometry_orig=3.399508,3.399508,14.80135,90,90,90
energy_cell=-28.0857
energy_atom=-4.68094
energy_cutoff=369.1
delta_electronic_energy_convergence=1.73186e-08
delta_electronic_energy_threshold=1e-06
kpoints_relax=17,17,4
kpoints=17,17,4
enthalpy_cell=-28.0857
enthalpy_atom=-4.68094
eentropy_cell=0.00011007
eentropy_atom=1.8345e-05
enthalpy_formation_cell=1.2151
enthalpy_formation_atom=0.202516
entropic_temperature=-5215.94
PV_cell=0
PV_atom=0
spin_cell=2.3984
spin_atom=0.399733
spinD=0,0,0,0,0,0
stoich=0.8333 0.1667
calculation_time=50253.4
calculation_memory=533.43
calculation_cores=12
nbondxx=3.4123,3.0043,3.4123
sg=P4/mmm #123,P4/mmm #123,P4/mmm #123
sg2=P4/mmm #123,P4/mmm #123,P4/mmm #123
spacegroup_orig=123
spacegroup_relax=123
forces=0,0,0.004028;0,0,-0.004028;0,0,0.004609;0,0,-0.004609;0,0,0;0,0,0
positions_cartesian=0,0,13.07868;0,0,1.78985;1.70617,1.70617,10.05866;1.70617,1.70617,4.80987;0,0,7.43427;1.70617,1.70617,0
positions_fractional=0,0,0.87962132;0,0,0.12037868;0.5,0.5,0.67650667;0.5,0.5,0.32349333;0,0,0.5;0.5,0.5,0
Bravais_lattice_orig=TET
lattice_variation_orig=TET
lattice_system_orig=tetragonal
Pearson_symbol_orig=tP6
Bravais_lattice_relax=TET
lattice_variation_relax=TET
lattice_system_relax=tetragonal
Pearson_symbol_relax=tP6
crystal_family_orig=tetragonal
crystal_system_orig=tetragonal
crystal_class_orig=ditetragonal-dipyramidal
point_group_Hermann_Mauguin_orig=4/mmm
point_group_Schoenflies_orig=D_4h
point_group_orbifold_orig=*422
point_group_type_orig=centrosymmetric
point_group_order_orig=16
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=TET
Bravais_lattice_lattice_variation_type_orig=TET
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=TET
Bravais_superlattice_lattice_variation_type_orig=TET
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tP6
reciprocal_geometry_orig=1.8483,1.8483,0.4245,90,90,90
reciprocal_volume_cell_orig=1.45013
reciprocal_lattice_type_orig=TET
reciprocal_lattice_variation_type_orig=TET
Wyckoff_letters_orig=g,h,b;c
Wyckoff_multiplicities_orig=2,2,1;1
Wyckoff_site_symmetries_orig=4mm,4mm,4/mmm;4/mmm
crystal_family=tetragonal
crystal_system=tetragonal
crystal_class=ditetragonal-dipyramidal
point_group_Hermann_Mauguin=4/mmm
point_group_Schoenflies=D_4h
point_group_orbifold=*422
point_group_type=centrosymmetric
point_group_order=16
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=TET
Bravais_lattice_lattice_variation_type=TET
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=TET
Bravais_superlattice_lattice_variation_type=TET
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tP6
reciprocal_geometry=1.8413,1.8413,0.42258,90,90,90
reciprocal_volume_cell=1.43274
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=g,h,b;c
Wyckoff_multiplicities=2,2,1;1
Wyckoff_site_symmetries=4mm,4mm,4/mmm;4/mmm
aflow_prototype_label_orig=A5B_tP6_123_bgh_c
aflow_prototype_params_list_orig=a,c/a,z3,z4
aflow_prototype_params_values_orig=3.3995,4.35399,0.82058,0.6651
aflow_prototype_label_relax=A5B_tP6_123_bgh_c
aflow_prototype_params_list_relax=a,c/a,z3,z4
aflow_prototype_params_values_relax=3.4123,4.35732,0.879621,0.676507
ael_stiffness_tensor=
ael_compliance_tensor=
files=Bi_dV_sv.477.cif,Bi_dV_sv.477_corner.cif,Bi_dV_sv.477_sconv.cif,Bi_dV_sv.477_sconv_corner.cif,Bi_dV_sv.477_sprim.cif,Bi_dV_sv.477_sprim_corner.cif,Bi_dV_sv.477_structure_relax.json,Bi_dV_sv.477_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=aflow30219
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200424_13:07:12_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.