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/Ba_svO/AB_tI4_139_a_b-001.AB
auid=aflow:d74ba4aa0984bf0f
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.5.4.1
compound=Ba1O1
prototype=AB_tI4_139_a_b-001.AB
nspecies=2
natoms=2
natoms_orig=2
composition=1,1
density=5.75448
density_orig=3.61419
scintillation_attenuation_length=1.91121
stoichiometry=0.5,0.5
species=Ba,O
species_pp=Ba_sv,O
dft_type=PAW_PBE
species_pp_version=Ba_sv:PAW_PBE:06Sep2000,O:PAW_PBE:08Apr2002
species_pp_ZVAL=10,6
species_pp_AUID=062068333d4e7e80,85ded82734544fa9
valence_cell_iupac=4
valence_cell_std=8
volume_cell=44.2455
volume_atom=22.1227
volume_cell_orig=70.4472
volume_atom_orig=35.2236
pressure=0
stress_tensor=0.02363,0,0,0,0.02363,0,0,0,-0.0037
pressure_residual=0.01
Pulay_stress=0
geometry=3.9701827,3.9701827,3.9701827,120.00726,120.00726,89.987431
geometry_orig=4.6239728,4.6239728,4.6239728,119.4814,119.4814,90.900614
energy_cell=-11.8281
energy_atom=-5.91404
energy_cutoff=560
delta_electronic_energy_convergence=6.87255e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=16,16,16
kpoints=16,16,16
enthalpy_cell=-11.8281
enthalpy_atom=-5.91404
eentropy_cell=0.00114886
eentropy_atom=0.00057443
enthalpy_formation_cell=-4.97294
enthalpy_formation_cce_300K_cell=-5.68292
enthalpy_formation_cce_0K_cell=-5.67194
enthalpy_formation_atom=-2.48647
enthalpy_formation_cce_300K_atom=-2.84146
enthalpy_formation_cce_0K_atom=-2.83597
entropic_temperature=41627.9
PV_cell=0
PV_atom=0
spin_cell=4e-07
spin_atom=2e-07
spinD=0,-0
stoich=0.5 0.5
calculation_time=908.476
calculation_memory=0
calculation_cores=1
nbondxx=3.9697,2.807,3.9697
sg=Fm-3m #225,Fm-3m #225,Fm-3m #225
sg2=I4/mmm #139,Fm-3m #225,Fm-3m #225
spacegroup_orig=139
spacegroup_relax=225
forces=0,0,0;-0,-0,-0
positions_cartesian=-0,0,0;0,0,2.80765
positions_fractional=0,-0,-0;0.5,0.5,0
Bravais_lattice_orig=BCT
lattice_variation_orig=BCT2
lattice_system_orig=tetragonal
Pearson_symbol_orig=tI4
Bravais_lattice_relax=FCC
lattice_variation_relax=FCC
lattice_system_relax=cubic
Pearson_symbol_relax=cF8
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=BCT2
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=TET
Bravais_superlattice_lattice_variation_type_orig=TET
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tP1
reciprocal_geometry_orig=1.6600577,1.6600577,1.9067468,54.94928,54.94928,70.10144
reciprocal_volume_cell_orig=3.52108
reciprocal_lattice_type_orig=BCT
reciprocal_lattice_variation_type_orig=BCT2
Wyckoff_letters_orig=a;b
Wyckoff_multiplicities_orig=2;2
Wyckoff_site_symmetries_orig=4/mmm;4/mmm
crystal_family=cubic
crystal_system=cubic
crystal_class=hexoctahedral
point_group_Hermann_Mauguin=m-3m
point_group_Schoenflies=O_h
point_group_orbifold=*432
point_group_type=centrosymmetric
point_group_order=48
point_group_structure=2_x_symmetric
Bravais_lattice_lattice_type=FCC
Bravais_lattice_lattice_variation_type=FCC
Bravais_lattice_lattice_system=cubic
Bravais_superlattice_lattice_type=CUB
Bravais_superlattice_lattice_variation_type=CUB
Bravais_superlattice_lattice_system=cubic
Pearson_symbol_superlattice=cP1
reciprocal_geometry=1.9383442,1.9383442,2.2383707,54.732648,54.732648,70.534704
reciprocal_volume_cell=5.60623
reciprocal_lattice_type=BCC
reciprocal_lattice_variation_type=BCC
Wyckoff_letters=a;b
Wyckoff_multiplicities=4;4
Wyckoff_site_symmetries=m-3m;m-3m
aflow_prototype_label_orig=AB_tI4_139_a_b
aflow_prototype_params_list_orig=a,c/a
aflow_prototype_params_values_orig=4.6602,1.3921506
aflow_prototype_label_relax=AB_cF8_225_a_b
aflow_prototype_params_list_relax=a
aflow_prototype_params_values_relax=5.6141
files=Ba_svO.AB_tI4_139_a_b-001.AB.cif,Ba_svO.AB_tI4_139_a_b-001.AB_corner.cif,Ba_svO.AB_tI4_139_a_b-001.AB_sconv.cif,Ba_svO.AB_tI4_139_a_b-001.AB_sconv_corner.cif,Ba_svO.AB_tI4_139_a_b-001.AB_sprim.cif,Ba_svO.AB_tI4_139_a_b-001.AB_sprim_corner.cif,Ba_svO.AB_tI4_139_a_b-001.AB_structure_relax.json,Ba_svO.AB_tI4_139_a_b-001.AB_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_Patterson.orig.json.xz,aflow.pgroupk_Patterson.orig.out.xz,aflow.pgroupk_Patterson.relax.json.xz,aflow.pgroupk_Patterson.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
node_CPU_Model=Intel(R)_Xeon(R)_CPU_E5-2699_v4_@_2.20GHz
node_CPU_Cores=88
node_CPU_MHz=2201
node_RAM_GB=126
aflow_version=aflow3.2.6
catalog=LIB2
aflowlib_version=3.2.9
aflowlib_date=20210303_01:36:55_GMT-5,20210303_02:23:41_GMT-5,20210520_10:58:58_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_cce_300K_cell,enthalpy_formation_cce_0K_cell,enthalpy_formation_atom,enthalpy_formation_cce_300K_atom,enthalpy_formation_cce_0K_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,files,node_CPU_Model,node_CPU_Cores,node_CPU_MHz,node_RAM_GB,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.