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/Pd_pvV_sv/305
auid=aflow:10282f459d8ba21e
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Pd2
prototype=305
nspecies=1
natoms=2
natoms_orig=2
composition=2
density=10.4135
density_orig=11.4286
scintillation_attenuation_length=1.11695
stoichiometry=1
species=Pd
species_pp=Pd_pv
dft_type=PAW_PBE
species_pp_version=Pd_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=16
species_pp_AUID=4af3f66c14a34cee
valence_cell_iupac=8
valence_cell_std=20
volume_cell=33.933
volume_atom=16.9665
volume_cell_orig=30.9192
volume_atom_orig=15.4596
pressure=0
stress_tensor=0.11,0,0,0,0.11,0,0,0,0.37
pressure_residual=0.2
Pulay_stress=0
geometry=3.796285,3.796285,3.796285,97.23002,41.55719,82.76998
geometry_orig=3.95445,3.95445,3.424654,54.73561,54.73561,90
energy_cell=-10.071
energy_atom=-5.0355
energy_cutoff=379.5
delta_electronic_energy_convergence=4.22381e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=20,20,20
kpoints=20,20,20
enthalpy_cell=-10.071
enthalpy_atom=-5.0355
eentropy_cell=-0.00015459
eentropy_atom=-7.7295e-05
enthalpy_formation_cell=0.69293
enthalpy_formation_atom=0.346465
entropic_temperature=0
PV_cell=0
PV_atom=0
spin_cell=1.43e-05
spin_atom=7.15e-06
spinD=0,0
stoich=1.0000
calculation_time=36549
calculation_memory=262.43
calculation_cores=1
nbondxx=2.5985
sg=I4_{1}/amd #141,I4_{1}/amd #141,I4_{1}/amd #141
sg2=I4_{1}/amd #141,I4_{1}/amd #141,I4_{1}/amd #141
spacegroup_orig=141
spacegroup_relax=141
forces=0,0,0;0,0,0
positions_cartesian=-2.50978,-3.76467,-1.01007;0,-3.76467,-0.33669
positions_fractional=0.875,0.25,0.375;0.125,0.75,0.625
Bravais_lattice_orig=BCT
lattice_variation_orig=BCT2
lattice_system_orig=tetragonal
Pearson_symbol_orig=tI4
Bravais_lattice_relax=BCT
lattice_variation_relax=BCT1
lattice_system_relax=tetragonal
Pearson_symbol_relax=tI4
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=BCC
Bravais_lattice_lattice_variation_type_orig=BCC
Bravais_lattice_lattice_system_orig=cubic
Bravais_superlattice_lattice_type_orig=BCT
Bravais_superlattice_lattice_variation_type_orig=BCT2
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tI4
reciprocal_geometry_orig=2.247,2.247,3.1778,135,135,60
reciprocal_volume_cell_orig=8.02253
reciprocal_lattice_type_orig=FCC
reciprocal_lattice_variation_type_orig=FCC
Wyckoff_letters_orig=a
Wyckoff_multiplicities_orig=4
Wyckoff_site_symmetries_orig=-4m2
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=BCT
Bravais_lattice_lattice_variation_type=BCT1
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=BCT
Bravais_superlattice_lattice_variation_type=BCT1
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tI4
reciprocal_geometry=2.6473,1.7702,2.6473,70.467,140.93,109.53
reciprocal_volume_cell=7.30999
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT2
Wyckoff_letters=a
Wyckoff_multiplicities=4
Wyckoff_site_symmetries=-4m2
aflow_prototype_label_orig=A_tI4_141_a
aflow_prototype_params_list_orig=a,c/a
aflow_prototype_params_values_orig=3.9544,1
aflow_prototype_label_relax=A_tI4_141_a
aflow_prototype_params_list_relax=a,c/a
aflow_prototype_params_values_relax=5.0196,0.536597
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,KPOINTS.relax,LOCK,OUTCAR.relax.xz,POSCAR.orig,POSCAR.relax2,Pd_pvV_sv.305.cif,Pd_pvV_sv.305_corner.cif,Pd_pvV_sv.305_sconv.cif,Pd_pvV_sv.305_sconv_corner.cif,Pd_pvV_sv.305_sprim.cif,Pd_pvV_sv.305_sprim_corner.cif,Pd_pvV_sv.305_structure_relax.json,Pd_pvV_sv.305_structure_relax1.json,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=20200426_16:30:28_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.
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