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_dTc_pv/70
auid=aflow:fa2bab7625dc3b4c
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Bi1Tc3
prototype=70
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=12.2327
density_orig=11.2009
scintillation_attenuation_length=0.741402
stoichiometry=0.25,0.75
species=Bi,Tc
species_pp=Bi_d,Tc_pv
dft_type=PAW_PBE
species_pp_version=Bi_d:PAW_PBE:06Sep2000,Tc_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=15,13
species_pp_AUID=bba01b714d812459,c33964edb4f74ebf
valence_cell_iupac=26
valence_cell_std=26
volume_cell=68.6464
volume_atom=17.1616
volume_cell_orig=74.9701
volume_atom_orig=18.7425
pressure=0
stress_tensor=-0.34,0,0,0,-0.04,0,0,0,0.58
pressure_residual=0.07
Pulay_stress=0
geometry=3.118115,3.118115,7.060472,90,90,89.98845
geometry_orig=2.898344,2.898344,9.465953,90,90,109.4712
energy_cell=-33.3084
energy_atom=-8.32709
energy_cutoff=340
delta_electronic_energy_convergence=3.35489e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=18,18,5
kpoints=18,18,5
enthalpy_cell=-33.3084
enthalpy_atom=-8.32709
eentropy_cell=0.00044644
eentropy_atom=0.00011161
enthalpy_formation_cell=1.80789
enthalpy_formation_atom=0.451974
entropic_temperature=-9327.06
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=36257.3
calculation_memory=542.11
calculation_cores=12
nbondxx=3.1181,2.9742,2.6857
sg=Cmmm #65,P4/mmm #123,P4/mmm #123
sg2=Cmmm #65,P4/mmm #123,P4/mmm #123
spacegroup_orig=65
spacegroup_relax=123
forces=0,0,0;0,0,0.000153;0,0,0;0,0,-0.000153
positions_cartesian=0,0,0;2.20506,0,5.06411;0,0,3.53024;2.20506,0,1.99636
positions_fractional=0,0,0;0.5,0.5,0.71724797;0,0,0.5;0.5,0.5,0.28275203
Bravais_lattice_orig=ORCC
lattice_variation_orig=ORCC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oS8
Bravais_lattice_relax=TET
lattice_variation_relax=TET
lattice_system_relax=tetragonal
Pearson_symbol_relax=tP4
crystal_family_orig=orthorhombic
crystal_system_orig=orthorhombic
crystal_class_orig=orthorhombic-bipyramidal
point_group_Hermann_Mauguin_orig=mmm
point_group_Schoenflies_orig=D_2h
point_group_orbifold_orig=*222
point_group_type_orig=centrosymmetric
point_group_order_orig=8
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=ORCC
Bravais_lattice_lattice_variation_type_orig=ORCC
Bravais_lattice_lattice_system_orig=orthorhombic
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=2.2994,2.2994,0.66377,90,90,70.529
reciprocal_volume_cell_orig=3.30866
reciprocal_lattice_type_orig=ORCC
reciprocal_lattice_variation_type_orig=ORCC
Wyckoff_letters_orig=c;k,b
Wyckoff_multiplicities_orig=2;4,2
Wyckoff_site_symmetries_orig=mmm;mm2,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=tP4
reciprocal_geometry=2.0151,2.0151,0.88991,90,90,90.012
reciprocal_volume_cell=3.61345
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=a;h,b
Wyckoff_multiplicities=1;2,1
Wyckoff_site_symmetries=4/mmm;4mm,4/mmm
aflow_prototype_label_orig=AB3_oC8_65_c_bk
aflow_prototype_params_list_orig=a,b/a,c/a,z3
aflow_prototype_params_values_orig=3.3467,1.41423,2.82846,0.75
aflow_prototype_label_relax=AB3_tP4_123_a_bh
aflow_prototype_params_list_relax=a,c/a,z3
aflow_prototype_params_values_relax=3.1181,2.26436,0.717248
ael_stiffness_tensor=
ael_compliance_tensor=
files=Bi_dTc_pv.70.cif,Bi_dTc_pv.70_corner.cif,Bi_dTc_pv.70_sconv.cif,Bi_dTc_pv.70_sconv_corner.cif,Bi_dTc_pv.70_sprim.cif,Bi_dTc_pv.70_sprim_corner.cif,Bi_dTc_pv.70_structure_relax.json,Bi_dTc_pv.70_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_12:53:14_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.