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/ICSD_WEB/FCC/Co2Ga1Ti1_ICSD_102454
auid=aflow:c31c84399a974a1d
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=Co2Ga1Ti1
prototype=Co2Ga1Ti1_ICSD_102454
nspecies=3
natoms=4
natoms_orig=4
composition=2,1,1
density=6.94354
density_orig=7.83747
scintillation_attenuation_length=1.79929
stoichiometry=0.5,0.25,0.25
species=Co,Ga,Ti
species_pp=Co,Ga_h,Ti_sv
dft_type=PAW_PBE
species_pp_version=Co:PAW_PBE:06Sep2000,Ga_h:PAW_PBE:09Apr2002,Ti_sv:PAW_PBE:07Sep2000
species_pp_ZVAL=9,13,12
species_pp_AUID=9c4653e42c9f870b,567d70c3d85e2c7f,9cdd346558c528c6
ldau_type=2
ldau_l=2,2,2
ldau_u=5,3.9,4.4
ldau_j=0,0,0
ldau_TLUJ=2;2,2,2;5,3.9,4.4;0,0,0
valence_cell_iupac=17
valence_cell_std=25
volume_cell=56.3204
volume_atom=14.0801
volume_cell_orig=49.8966
volume_atom_orig=12.4741
pressure=0
stress_tensor=0.55,-0,0,-0,0.55,-0,0,-0,0.55
pressure_residual=0.55
Pulay_stress=0
geometry=4.3025597,4.3025597,4.3025597,60,60,60
geometry_orig=4.1323325,4.1323325,4.1323325,60,60,60
Egap=0
Egap_fit=0
Egap_type=metal
energy_cell=-16.0966
energy_atom=-4.02416
energy_cutoff=566.4
delta_electronic_energy_convergence=-3.33286e-06
delta_electronic_energy_threshold=0.0001
kpoints_relax=13,13,13
kpoints_static=14,14,14
kpoints_bands_path=\Gamma-X,X-W,W-K,K-\Gamma,\Gamma-L,L-U,U-W,W-L,L-K,U-X
kpoints_bands_nkpts=20
kpoints=13,13,13;14,14,14;\Gamma-X,X-W,W-K,K-\Gamma,\Gamma-L,L-U,U-W,W-L,L-K,U-X;20
enthalpy_cell=-16.0966
enthalpy_atom=-4.02416
eentropy_cell=-0.000509
eentropy_atom=-0.00012725
PV_cell=0
PV_atom=0
spin_cell=2.75509
spin_atom=0.688773
spinD=1.885,1.885,0.008,-0.797
spinF=0.298974
stoich=0.5 0.25 0.25
calculation_time=4911.75
calculation_memory=1143.34
calculation_cores=16
nbondxx=3.0424,2.6348,2.6348,4.3026,3.0424,4.3026
sg=Fm-3m #225,Fm-3m #225,Fm-3m #225
sg2=Fm-3m #225,Fm-3m #225,Fm-3m #225
spacegroup_orig=225
spacegroup_relax=225
forces=-0,-0,-0;0,0,0;0,0,0;0,-0,-0
positions_cartesian=4.56355,4.56355,4.56355;1.52118,1.52118,1.52118;0,0,0;3.04237,3.04237,3.04237
positions_fractional=0.75,0.75,0.75;0.25,0.25,0.25;0,0,0;0.5,0.5,0.5
Bravais_lattice_orig=FCC
lattice_variation_orig=FCC
lattice_system_orig=cubic
Pearson_symbol_orig=cF16
Bravais_lattice_relax=FCC
lattice_variation_relax=FCC
lattice_system_relax=cubic
Pearson_symbol_relax=cF16
crystal_family_orig=cubic
crystal_system_orig=cubic
crystal_class_orig=hexoctahedral
point_group_Hermann_Mauguin_orig=m-3m
point_group_Schoenflies_orig=O_h
point_group_orbifold_orig=*432
point_group_type_orig=centrosymmetric
point_group_order_orig=48
point_group_structure_orig=2_x_symmetric
Bravais_lattice_lattice_type_orig=FCC
Bravais_lattice_lattice_variation_type_orig=FCC
Bravais_lattice_lattice_system_orig=cubic
Bravais_superlattice_lattice_type_orig=BCC
Bravais_superlattice_lattice_variation_type_orig=BCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cI2
reciprocal_geometry_orig=1.8622168,1.8622168,1.8622168,109.47122,109.47122,109.47122
reciprocal_volume_cell_orig=4.97129
reciprocal_lattice_type_orig=BCC
reciprocal_lattice_variation_type_orig=BCC
Wyckoff_letters_orig=c;a;b
Wyckoff_multiplicities_orig=8;4;4
Wyckoff_site_symmetries_orig=-43m;m-3m;m-3m
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=BCC
Bravais_superlattice_lattice_variation_type=BCC
Bravais_superlattice_lattice_system=cubic
Pearson_symbol_superlattice=cI2
reciprocal_geometry=1.7885397,1.7885397,1.7885397,109.47122,109.47122,109.47122
reciprocal_volume_cell=4.40427
reciprocal_lattice_type=BCC
reciprocal_lattice_variation_type=BCC
Wyckoff_letters=c;a;b
Wyckoff_multiplicities=8;4;4
Wyckoff_site_symmetries=-43m;m-3m;m-3m
aflow_prototype_label_orig=A2BC_cF16_225_c_a_b
aflow_prototype_params_list_orig=a
aflow_prototype_params_values_orig=5.844
aflow_prototype_label_relax=A2BC_cF16_225_c_a_b
aflow_prototype_params_list_relax=a
aflow_prototype_params_values_relax=6.0847
bader_net_charges=-0.4966,-0.4965,-0.2703,1.2634
bader_atomic_volumes=14.7300,14.7296,15.7393,11.1214
files=AECCAR0.static.xz,AECCAR2.static.xz,CHGCAR.static.xz,CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,Co2Ga1Ti1_ICSD_102454.cif,Co2Ga1Ti1_ICSD_102454_Bader_10_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_10_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_10_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_20_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_20_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_20_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_25_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_25_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_25_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_30_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_30_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_30_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_33_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_33_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_33_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_40_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_40_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_40_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_50_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_50_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_50_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_60_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_60_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_60_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_67_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_67_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_67_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_75_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_75_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_75_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_80_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_80_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_80_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_90_Co.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_90_Ga.jvxl,Co2Ga1Ti1_ICSD_102454_Bader_90_Ti.jvxl,Co2Ga1Ti1_ICSD_102454_abader.out,Co2Ga1Ti1_ICSD_102454_banddos.png,Co2Ga1Ti1_ICSD_102454_bandsdata.json.xz,Co2Ga1Ti1_ICSD_102454_corner.cif,Co2Ga1Ti1_ICSD_102454_dos.png,Co2Ga1Ti1_ICSD_102454_dos_Co_1.png,Co2Ga1Ti1_ICSD_102454_dos_Ga_3.png,Co2Ga1Ti1_ICSD_102454_dos_Ti_4.png,Co2Ga1Ti1_ICSD_102454_dosdata.json.xz,Co2Ga1Ti1_ICSD_102454_sconv.cif,Co2Ga1Ti1_ICSD_102454_sconv_corner.cif,Co2Ga1Ti1_ICSD_102454_sprim.cif,Co2Ga1Ti1_ICSD_102454_sprim_corner.cif,Co2Ga1Ti1_ICSD_102454_structure_relax.json,Co2Ga1Ti1_ICSD_102454_structure_relax1.json,DOSCAR.static.xz,EIGENVAL.bands.xz,INCAR.bands,KPOINTS.bands,KPOINTS.relax,KPOINTS.static,OUTCAR.static.xz,POSCAR.bands,aflow.agroup.bands.json.xz,aflow.agroup.bands.out.xz,aflow.agroup.orig.json.xz,aflow.agroup.orig.out.xz,aflow.agroup.relax.json.xz,aflow.agroup.relax.out.xz,aflow.fgroup.bands.json.xz,aflow.fgroup.bands.out.xz,aflow.fgroup.orig.json.xz,aflow.fgroup.orig.out.xz,aflow.fgroup.relax.json.xz,aflow.fgroup.relax.out.xz,aflow.iatoms.bands.json.xz,aflow.iatoms.bands.out.xz,aflow.iatoms.orig.json.xz,aflow.iatoms.orig.out.xz,aflow.iatoms.relax.json.xz,aflow.iatoms.relax.out.xz,aflow.pgroup.bands.json.xz,aflow.pgroup.bands.out.xz,aflow.pgroup.orig.json.xz,aflow.pgroup.orig.out.xz,aflow.pgroup.relax.json.xz,aflow.pgroup.relax.out.xz,aflow.pgroup_xtal.bands.json.xz,aflow.pgroup_xtal.bands.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.bands.json.xz,aflow.pgroupk.bands.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.bands.json.xz,aflow.pgroupk_xtal.bands.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:c31c84399a974a1d.json,aflow:c31c84399a974a1d.out,aflowlib.json,aflowlib.out,bz_Co2Ga1Ti1_ICSD_102454.png,edata.bands.json,edata.bands.out,edata.orig.json,edata.orig.out,edata.relax.json,edata.relax.out,index.php
node_CPU_Model=AMD_Opteron(tm)_Processor_6378___
node_CPU_Cores=64
node_CPU_MHz=2400
node_RAM_GB=253
aflow_version=aflow30876
catalog=ICSD
aflowlib_version=3.2.11
aflowlib_date=20140926_14:09:08_GMT-4,20140926_22:33:44_GMT-4,20210816_15:40:27_GMT-4
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,ldau_type,ldau_l,ldau_u,ldau_j,ldau_TLUJ,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,Egap,Egap_fit,Egap_type,energy_cell,energy_atom,energy_cutoff,delta_electronic_energy_convergence,delta_electronic_energy_threshold,kpoints_relax,kpoints_static,kpoints_bands_path,kpoints_bands_nkpts,kpoints,enthalpy_cell,enthalpy_atom,eentropy_cell,eentropy_atom,PV_cell,PV_atom,spin_cell,spin_atom,spinD,spinF,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,bader_net_charges,bader_atomic_volumes,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.
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