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/CoPd_pv/125
auid=aflow:f5cd46f8b60b1317
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Co1Pd3
prototype=125
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=10.7802
density_orig=-8.66747e+30
scintillation_attenuation_length=1.08965
stoichiometry=0.25,0.75
species=Co,Pd
species_pp=Co,Pd_pv
dft_type=PAW_PBE
species_pp_version=Co:PAW_PBE:06Sep2000,Pd_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=9,16
species_pp_AUID=9c4653e42c9f870b,4af3f66c14a34cee
valence_cell_iupac=17
valence_cell_std=39
volume_cell=58.2462
volume_atom=14.5616
volume_cell_orig=56.9744
volume_atom_orig=14.2436
pressure=0
stress_tensor=1.11,0,0,0,1.11,0,0,0,-0.76
pressure_residual=0.49
Pulay_stress=0
geometry=2.761991,2.761991,8.816429,90,90,120
geometry_orig=2.720894,2.720894,8.886402,90,90,120
energy_cell=-23.1505
energy_atom=-5.78763
energy_cutoff=352.4
delta_electronic_energy_convergence=-2.51707e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=18,18,5
kpoints=18,18,5
enthalpy_cell=-23.1505
enthalpy_atom=-5.78763
eentropy_cell=0.00117091
eentropy_atom=0.000292728
enthalpy_formation_cell=0.104143
enthalpy_formation_atom=0.0260358
entropic_temperature=-537.281
PV_cell=0
PV_atom=0
spin_cell=3.03616
spin_atom=0.759039
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=8344.16
calculation_memory=255.54
calculation_cores=1
nbondxx=2.762,2.6028,2.762
sg=P-6m2 #187,P-6m2 #187,P-6m2 #187
sg2=P-6m2 #187,P-6m2 #187,P-6m2 #187
spacegroup_orig=187
spacegroup_relax=187
forces=0,0,0;0,0,0;0,0,-0.04318;0,0,0.04318
positions_cartesian=0,0,0;0,0,4.40821;1.381,0.79732,2.05709;1.381,0.79732,6.75934
positions_fractional=0,0,0;0,0,0.5;0.33333333,0.66666667,0.23332413;0.33333333,0.66666667,0.76667587
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP4
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP4
crystal_family_orig=hexagonal
crystal_system_orig=hexagonal
crystal_class_orig=ditrigonal-dipyramidal
point_group_Hermann_Mauguin_orig=-6m2
point_group_Schoenflies_orig=D_3h
point_group_orbifold_orig=*322
point_group_type_orig=none
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=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP2
reciprocal_geometry_orig=2.6665,2.6665,0.70706,90,90,60
reciprocal_volume_cell_orig=4.35371
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=a;b,h
Wyckoff_multiplicities_orig=1;1,2
Wyckoff_site_symmetries_orig=-6m2;-6m2,3m.
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=ditrigonal-dipyramidal
point_group_Hermann_Mauguin=-6m2
point_group_Schoenflies=D_3h
point_group_orbifold=*322
point_group_type=none
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=hP4
reciprocal_geometry=2.6268,2.6268,0.71267,90,90,60
reciprocal_volume_cell=4.25865
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=a;b,h
Wyckoff_multiplicities=1;1,2
Wyckoff_site_symmetries=-6m2;-6m2,3m.
aflow_prototype_label_orig=AB3_hP4_187_a_bh
aflow_prototype_params_list_orig=a,c/a,z3
aflow_prototype_params_values_orig=2.7209,3.26598,0.25
aflow_prototype_label_relax=AB3_hP4_187_a_bh
aflow_prototype_params_list_relax=a,c/a,z3
aflow_prototype_params_values_relax=2.762,3.19203,0.233324
ael_stiffness_tensor=
ael_compliance_tensor=
files=CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,CONTCAR.relax2,CoPd_pv.125.cif,CoPd_pv.125_corner.cif,CoPd_pv.125_sconv.cif,CoPd_pv.125_sconv_corner.cif,CoPd_pv.125_sprim.cif,CoPd_pv.125_sprim_corner.cif,CoPd_pv.125_structure_relax.json,CoPd_pv.125_structure_relax1.json,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
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_01:42:02_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,catalog,aflowlib_version,aflowlib_date,keywords,aapi
aapi=1.0

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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.