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/Ge_hLi_sv/121
auid=aflow:dab6593da31e91ed
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ge3Li1
prototype=121
nspecies=2
natoms=4
natoms_orig=4
composition=3,1
density=5.16419
density_orig=4.77618
scintillation_attenuation_length=2.455
stoichiometry=0.75,0.25
species=Ge,Li
species_pp=Ge_h,Li_sv
dft_type=PAW_PBE
species_pp_version=Ge_h:PAW_PBE:09Apr2002,Li_sv:PAW_PBE:23Jan2001
species_pp_ZVAL=14,3
species_pp_AUID=23df10d879b3b58b,99a2f30dac0e41d6
valence_cell_iupac=13
valence_cell_std=13
volume_cell=72.2556
volume_atom=18.0639
volume_cell_orig=78.1255
volume_atom_orig=19.5314
pressure=0
stress_tensor=1.08,0,0,0,1.61,0,0,0,2.51
pressure_residual=1.73
Pulay_stress=0
geometry=2.950508,4.900584,4.997199,90,90,90
geometry_orig=3.022845,4.936286,5.235722,90,90,90
energy_cell=-15.231
energy_atom=-3.80775
energy_cutoff=574.6
delta_electronic_energy_convergence=-1.59054e-06
delta_electronic_energy_threshold=0.0001
kpoints_relax=17,10,9
kpoints=17,10,9
enthalpy_cell=-15.231
enthalpy_atom=-3.80775
eentropy_cell=-4.156e-05
eentropy_atom=-1.039e-05
enthalpy_formation_cell=0.185194
enthalpy_formation_atom=0.0462985
entropic_temperature=-955.429
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0
stoich=0.7500 0.2500
calculation_time=2117.2
calculation_memory=1071.11
calculation_cores=12
nbondxx=2.8947,2.8634,2.9505
sg=Pmm2 #25,Pmm2 #25,Pmm2 #25
sg2=Pmm2 #25,Pmm2 #25,Pmm2 #25
spacegroup_orig=25
spacegroup_relax=25
forces=0,0,0.067233;0,0,0.031485;0,0,-0.053639;0,0,-0.045079
positions_cartesian=0,0,0.02222;1.47525,0,2.52886;1.47525,2.45029,4.11584;0,2.45029,1.66175
positions_fractional=0,0,0.0044467794;0.5,0,0.50605456;0.5,0.5,0.82362959;0,0.5,0.33253574
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-pyramidal
point_group_Hermann_Mauguin_orig=mm2
point_group_Schoenflies_orig=C_2v
point_group_orbifold_orig=*22
point_group_type_orig=polar
point_group_order_orig=4
point_group_structure_orig=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=2.0786,1.2729,1.2001,90,90,90
reciprocal_volume_cell_orig=3.17502
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=a,c,d;b
Wyckoff_multiplicities_orig=1,1,1;1
Wyckoff_site_symmetries_orig=mm2,mm2,mm2;mm2
crystal_family=orthorhombic
crystal_system=orthorhombic
crystal_class=orthorhombic-pyramidal
point_group_Hermann_Mauguin=mm2
point_group_Schoenflies=C_2v
point_group_orbifold=*22
point_group_type=polar
point_group_order=4
point_group_structure=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=2.1295,1.2821,1.2573,90,90,90
reciprocal_volume_cell=3.43296
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=a,c,d;b
Wyckoff_multiplicities=1,1,1;1
Wyckoff_site_symmetries=mm2,mm2,mm2;mm2
aflow_prototype_label_orig=A3B_oP4_25_acd_b
aflow_prototype_params_list_orig=a,b/a,c/a,z1,z2,z3,z4
aflow_prototype_params_values_orig=3.0228,1.63302,1.73207,0,0.666667,0.5,0.166667
aflow_prototype_label_relax=A3B_oP4_25_acd_b
aflow_prototype_params_list_relax=a,b/a,c/a,z1,z2,z3,z4
aflow_prototype_params_values_relax=2.9505,1.66094,1.69368,0.00444678,0.332536,0.506055,0.82363
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,Ge_hLi_sv.121.cif,Ge_hLi_sv.121_corner.cif,Ge_hLi_sv.121_sconv.cif,Ge_hLi_sv.121_sconv_corner.cif,Ge_hLi_sv.121_sprim.cif,Ge_hLi_sv.121_sprim_corner.cif,Ge_hLi_sv.121_structure_relax.json,Ge_hLi_sv.121_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
aflow_version=aflow30681
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_14:22:54_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

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.