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_dCr_pv/73
auid=aflow:23cbe84a88adee73
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Bi1Cr3
prototype=73
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=9.62857
density_orig=9.20902
scintillation_attenuation_length=0.872406
stoichiometry=0.25,0.75
species=Bi,Cr
species_pp=Bi_d,Cr_pv
dft_type=PAW_PBE
species_pp_version=Bi_d:PAW_PBE:06Sep2000,Cr_pv:PAW_PBE:07Sep2000
species_pp_ZVAL=15,12
species_pp_AUID=bba01b714d812459,f020a26862c0a532
valence_cell_iupac=23
valence_cell_std=23
volume_cell=62.9423
volume_atom=15.7356
volume_cell_orig=65.8099
volume_atom_orig=16.4525
pressure=0
stress_tensor=-0.42,0,0,0,-0.82,-0.1,0,-0.1,0.12
pressure_residual=-0.37
Pulay_stress=0
geometry=3.72159,3.000935,6.38498,61.96605,90,90
geometry_orig=6.408904,4.531779,8.32541,90,164.2068,90
energy_cell=-30.5283
energy_atom=-7.63208
energy_cutoff=372
delta_electronic_energy_convergence=1.76717e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=10,17,9
kpoints=10,17,9
enthalpy_cell=-30.5283
enthalpy_atom=-7.63208
eentropy_cell=-0.00129649
eentropy_atom=-0.000324122
enthalpy_formation_cell=2.39703
enthalpy_formation_atom=0.599257
entropic_temperature=-12366.4
PV_cell=0
PV_atom=0
spin_cell=-0.0001648
spin_atom=-4.12e-05
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=24219.3
calculation_memory=776.61
calculation_cores=12
nbondxx=3.0009,2.8179,1.9957
sg=P2/m #10,P2/m #10,Pmmm #47
sg2=P2/m #10,P2/m #10,Pmmm #47
spacegroup_orig=10
spacegroup_relax=47
forces=0,0,0;0,-0.005866,0.002322;0,0,0;0,0.005866,-0.002322
positions_cartesian=0,0,0;1.8608,3.85712,4.4675;0,2.52797,3.24893;1.8608,1.19882,2.03035
positions_fractional=0,0,0;0.5,0.82343261,0.67705837;0,0.5,0.5;0.5,0.17656739,0.32294163
Bravais_lattice_orig=MCL
lattice_variation_orig=MCL
lattice_system_orig=monoclinic
Pearson_symbol_orig=mP4
Bravais_lattice_relax=ORC
lattice_variation_relax=ORC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oP4
crystal_family_orig=monoclinic
crystal_system_orig=monoclinic
crystal_class_orig=monoclinic-prismatic
point_group_Hermann_Mauguin_orig=2/m
point_group_Schoenflies_orig=C_2h
point_group_orbifold_orig=2*
point_group_type_orig=centrosymmetric
point_group_order_orig=4
point_group_structure_orig=2_x_cyclic
Bravais_lattice_lattice_type_orig=MCL
Bravais_lattice_lattice_variation_type_orig=MCL
Bravais_lattice_lattice_system_orig=monoclinic
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=3.6022,1.3865,2.7729,90,15.793,90
reciprocal_volume_cell_orig=3.76919
reciprocal_lattice_type_orig=MCL
reciprocal_lattice_variation_type_orig=MCL
Wyckoff_letters_orig=d;n,c
Wyckoff_multiplicities_orig=1;2,1
Wyckoff_site_symmetries_orig=2/m;m,2/m
crystal_family=orthorhombic
crystal_system=orthorhombic
crystal_class=orthorhombic-bipyramidal
point_group_Hermann_Mauguin=mmm
point_group_Schoenflies=D_2h
point_group_orbifold=*222
point_group_type=centrosymmetric
point_group_order=8
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=ORC
Bravais_lattice_lattice_variation_type=ORC
Bravais_lattice_lattice_system=orthorhombic
Bravais_superlattice_lattice_type=ORC
Bravais_superlattice_lattice_variation_type=ORC
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oP4
reciprocal_geometry=1.6883,2.3721,1.1149,118.03,90,90
reciprocal_volume_cell=3.94091
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=a;t,c
Wyckoff_multiplicities=1;2,1
Wyckoff_site_symmetries=mmm;mm2,mmm
aflow_prototype_label_orig=AB3_mP4_10_d_cn
aflow_prototype_params_list_orig=a,b/a,c/a,beta,x3,z3
aflow_prototype_params_values_orig=5.314,0.852804,0.522224,79.975,0.25,0.75
aflow_prototype_label_relax=AB3_oP4_47_a_ct
aflow_prototype_params_list_relax=a,b/a,c/a,z3
aflow_prototype_params_values_relax=3.7216,0.806347,1.51435,0.322942
ael_stiffness_tensor=
ael_compliance_tensor=
files=Bi_dCr_pv.73.cif,Bi_dCr_pv.73_corner.cif,Bi_dCr_pv.73_sconv.cif,Bi_dCr_pv.73_sconv_corner.cif,Bi_dCr_pv.73_sprim.cif,Bi_dCr_pv.73_sprim_corner.cif,Bi_dCr_pv.73_structure_relax.json,Bi_dCr_pv.73_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_10:02:44_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.