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/AgGe_h/119
auid=aflow:9cc106c5ee5f6a44
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag2Ge2
prototype=119
nspecies=2
natoms=4
natoms_orig=4
composition=2,2
density=8.0626
density_orig=8.02027
scintillation_attenuation_length=1.47462
stoichiometry=0.5,0.5
species=Ag,Ge
species_pp=Ag,Ge_h
dft_type=PAW_PBE
species_pp_version=Ag:PAW_PBE:06Sep2000,Ge_h:PAW_PBE:09Apr2002
species_pp_ZVAL=11,14
species_pp_AUID=eca65d7d992efb48,23df10d879b3b58b
valence_cell_iupac=16
valence_cell_std=30
volume_cell=74.3329
volume_atom=18.5832
volume_cell_orig=74.7252
volume_atom_orig=18.6813
pressure=0
stress_tensor=-3.82,0,0,0,-3.77,0,0,0,-9.03
pressure_residual=-5.54
Pulay_stress=0
geometry=3.022138,4.888186,5.031748,90,90,90
geometry_orig=2.978338,4.863606,5.158633,90,90,90
energy_cell=-13.9359
energy_atom=-3.48397
energy_cutoff=533.6
delta_electronic_energy_convergence=4.42058e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=17,11,9
kpoints=17,11,9
enthalpy_cell=-13.9359
enthalpy_atom=-3.48397
eentropy_cell=0.00037354
eentropy_atom=9.3385e-05
enthalpy_formation_cell=0.726953
enthalpy_formation_atom=0.181738
entropic_temperature=-3042.62
PV_cell=0
PV_atom=0
spin_cell=-2.1e-06
spin_atom=-5.25e-07
spinD=0,0,0,0
stoich=0.5000 0.5000
calculation_time=1990.94
calculation_memory=1062.45
calculation_cores=8
nbondxx=2.9925,2.918,3.0037
sg=Pmmn #59,Pmmn #59,Pmmn #59
sg2=Pmmn #59,Pmmn #59,Pmmn #59
spacegroup_orig=59
spacegroup_relax=59
forces=0,0,0.013234;0,0,-0.013234;0,0,0.005525;0,0,-0.005525
positions_cartesian=0,0,5.03026;1.51107,2.44409,4.19461;1.51107,0,2.53393;0,2.44409,1.6592
positions_fractional=0,0,0.99970429;0.5,0.5,0.83362904;0.5,0,0.50358784;0,0.5,0.3297455
Bravais_lattice_orig=ORC
lattice_variation_orig=ORC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oP4
Bravais_lattice_relax=ORC
lattice_variation_relax=ORC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oP4
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=ORC
Bravais_lattice_lattice_variation_type_orig=ORC
Bravais_lattice_lattice_system_orig=orthorhombic
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=2.1096,1.2919,1.218,90,90,90
reciprocal_volume_cell_orig=3.3195
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=a;b
Wyckoff_multiplicities_orig=2;2
Wyckoff_site_symmetries_orig=mm2;mm2
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=2.0791,1.2854,1.2487,90,90,90
reciprocal_volume_cell=3.33702
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=a;b
Wyckoff_multiplicities=2;2
Wyckoff_site_symmetries=mm2;mm2
aflow_prototype_label_orig=AB_oP4_59_a_b
aflow_prototype_params_list_orig=a,b/a,c/a,z1,z2
aflow_prototype_params_values_orig=2.9783,1.63301,1.73206,0.916667,0.583333
aflow_prototype_label_relax=AB_oP4_59_a_b
aflow_prototype_params_list_relax=a,b/a,c/a,z1,z2
aflow_prototype_params_values_relax=3.0221,1.61748,1.66497,0.583038,0.913079
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgGe_h.119.cif,AgGe_h.119_corner.cif,AgGe_h.119_sconv.cif,AgGe_h.119_sconv_corner.cif,AgGe_h.119_sprim.cif,AgGe_h.119_sprim_corner.cif,AgGe_h.119_structure_relax.json,AgGe_h.119_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=aflow2998.07
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200423_13:20:54_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

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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.