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/AgBr/314
auid=aflow:d6956aa60c8b3ff2
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag5Br4
prototype=314
nspecies=2
natoms=9
natoms_orig=9
composition=5,4
density=6.3051
density_orig=7.29001
scintillation_attenuation_length=1.87429
stoichiometry=0.555555556,0.444444444
species=Ag,Br
species_pp=Ag,Br
dft_type=PAW_PBE
species_pp_version=Ag:PAW_PBE:06Sep2000,Br:PAW_PBE:06Sep2000
species_pp_ZVAL=11,7
species_pp_AUID=eca65d7d992efb48,c53210bda32c7827
valence_cell_iupac=48
valence_cell_std=83
volume_cell=226.219
volume_atom=25.1354
volume_cell_orig=195.656
volume_atom_orig=21.7395
pressure=0
stress_tensor=1.61,0,0,0,1.61,0,0,0,0.52
pressure_residual=1.25
Pulay_stress=0
geometry=7.632705,7.632705,7.632705,94.34391,94.34391,148.0504
geometry_orig=10.26444,10.26444,7.491859,46.76129,46.76129,90
energy_cell=-21.7579
energy_atom=-2.41754
energy_cutoff=349.8
delta_electronic_energy_convergence=5.76063e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=12,12,12
kpoints=12,12,12
enthalpy_cell=-21.7579
enthalpy_atom=-2.41754
eentropy_cell=-0.00081449
eentropy_atom=-9.04989e-05
enthalpy_formation_cell=-1.26023
enthalpy_formation_atom=-0.140025
entropic_temperature=2365.38
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0
stoich=0.5556 0.4444
calculation_time=21195.7
calculation_memory=1273.26
calculation_cores=12
nbondxx=2.9032,2.9552,3.7933
sg=I4/mmm #139,I4/mmm #139,I4/mmm #139
sg2=I4/mmm #139,I4/mmm #139,I4/mmm #139
spacegroup_orig=139
spacegroup_relax=139
forces=0,0,-0;0.007046,-0.007046,-0;-0.007046,0.007046,0;0.007046,0.007046,0;-0.007046,-0.007046,0;-0,-0.017069,0;0,0.017069,-0;0.017069,0,-0;-0.017069,-0,0
positions_cartesian=-0,0,-0;-1.4516,1.4516,2.10063;1.4516,-1.4516,2.10063;3.73712,3.73712,0;1.4516,1.4516,2.10063;0,7.42219,0;0,2.95524,0;2.95524,0,0;7.42219,0,0
positions_fractional=-0,-0,0;0.63988014,0.36011986,-0;0.36011986,0.63988014,0;0.36011986,0.36011986,0.72023971;0.63988014,0.63988014,0.27976029;0.71522451,-0,0.71522451;0.28477549,0,0.28477549;0,0.28477549,0.28477549;-0,0.71522451,0.71522451
Bravais_lattice_orig=BCT
lattice_variation_orig=BCT1
lattice_system_orig=tetragonal
Pearson_symbol_orig=tI18
Bravais_lattice_relax=BCT
lattice_variation_relax=BCT1
lattice_system_relax=tetragonal
Pearson_symbol_relax=tI18
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=BCT
Bravais_lattice_lattice_variation_type_orig=BCT1
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=BCT
Bravais_superlattice_lattice_variation_type_orig=BCT1
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tI18
reciprocal_geometry_orig=1.7991,1.7991,3.3834,160.11,160.11,27.843
reciprocal_volume_cell_orig=1.26779
reciprocal_lattice_type_orig=BCT
reciprocal_lattice_variation_type_orig=BCT2
Wyckoff_letters_orig=a,h;i
Wyckoff_multiplicities_orig=2,8;8
Wyckoff_site_symmetries_orig=4/mmm,m.2m;m2m.
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=tI18
reciprocal_geometry=1.6135,1.6135,0.85626,74.612,74.612,30.775
reciprocal_volume_cell=1.0965
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT2
Wyckoff_letters=a,h;i
Wyckoff_multiplicities=2,8;8
Wyckoff_site_symmetries=4/mmm,m.2m;m2m.
aflow_prototype_label_orig=A5B4_tI18_139_ah_i
aflow_prototype_params_list_orig=a,c/a,x2,x3
aflow_prototype_params_values_orig=10.2644,0.361843,0.328,0.348
aflow_prototype_label_relax=A5B4_tI18_139_ah_i
aflow_prototype_params_list_relax=a,c/a,x2,x3
aflow_prototype_params_values_relax=10.3774,0.404851,0.36012,0.715225
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgBr.314.cif,AgBr.314_corner.cif,AgBr.314_sconv.cif,AgBr.314_sconv_corner.cif,AgBr.314_sprim.cif,AgBr.314_sprim_corner.cif,AgBr.314_structure_relax.json,AgBr.314_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=aflow30675
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200423_12:47:24_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.
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