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/IrTl_d/246
auid=aflow:eab860233b1181a1
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ir2Tl4
prototype=246
nspecies=2
natoms=6
natoms_orig=6
composition=2,4
density=14.91
density_orig=13.0106
scintillation_attenuation_length=0.481854
stoichiometry=0.333333333,0.666666667
species=Ir,Tl
species_pp=Ir,Tl_d
dft_type=PAW_PBE
species_pp_version=Ir:PAW_PBE:06Sep2000,Tl_d:PAW_PBE:06Sep2000
species_pp_ZVAL=9,13
species_pp_AUID=9c41e654d31db16a,f473cbb4831e0bc0
valence_cell_iupac=28
valence_cell_std=30
volume_cell=133.859
volume_atom=22.3098
volume_cell_orig=153.401
volume_atom_orig=25.5668
pressure=0
stress_tensor=2.32,0,0,0,2.32,0,0,0,-0.03
pressure_residual=1.54
Pulay_stress=0
geometry=5.133632,5.133632,5.864992,90,90,120
geometry_orig=4.818544,4.818544,7.628951,90,90,120
energy_cell=-22.1941
energy_atom=-3.69901
energy_cutoff=331.9
delta_electronic_energy_convergence=2.03821e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=12,12,7
kpoints=12,12,7
enthalpy_cell=-22.1941
enthalpy_atom=-3.69901
eentropy_cell=-0.00676102
eentropy_atom=-0.00112684
enthalpy_formation_cell=4.97111
enthalpy_formation_atom=0.828518
entropic_temperature=-15105
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0
stoich=0.3333 0.6667
calculation_time=4652.1
calculation_memory=856.16
calculation_cores=16
nbondxx=2.9325,3.306,2.9292
sg=P6_{3}/mmc #194,P6/mmm #191,P6/mmm #191
sg2=P6_{3}/mmc #194,P6/mmm #191,P6/mmm #191
spacegroup_orig=194
spacegroup_relax=191
forces=-0,-0,0;0,0,-0;0,0,0.020302;0,0,0.020302;-0,-0,-0.020302;-0,-0,-0.020302
positions_cartesian=0,0,1.46625;0,0,4.39874;2.56682,-1.48195,2.93084;2.56682,1.48195,5.86334;2.56682,1.48195,2.93415;2.56682,-1.48195,0.00165
positions_fractional=-0,0,0.25;0,-0,0.75;0.66666667,0.33333333,0.49971819;0.33333333,0.66666667,0.99971819;0.33333333,0.66666667,0.50028181;0.66666667,0.33333333,0.00028180547
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP6
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP3
crystal_family_orig=hexagonal
crystal_system_orig=hexagonal
crystal_class_orig=dihexagonal-dipyramidal
point_group_Hermann_Mauguin_orig=6/mmm
point_group_Schoenflies_orig=D_6h
point_group_orbifold_orig=*622
point_group_type_orig=centrosymmetric
point_group_order_orig=24
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=HEX
Bravais_lattice_lattice_variation_type_orig=HEX
Bravais_lattice_lattice_system_orig=hexagonal
Bravais_superlattice_lattice_type_orig=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP6
reciprocal_geometry_orig=1.5057,1.5057,0.8236,90,90,60
reciprocal_volume_cell_orig=1.61701
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=b;f
Wyckoff_multiplicities_orig=2;4
Wyckoff_site_symmetries_orig=-6m2;3m.
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=dihexagonal-dipyramidal
point_group_Hermann_Mauguin=6/mmm
point_group_Schoenflies=D_6h
point_group_orbifold=*622
point_group_type=centrosymmetric
point_group_order=24
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=HEX
Bravais_lattice_lattice_variation_type=HEX
Bravais_lattice_lattice_system=hexagonal
Bravais_superlattice_lattice_type=HEX
Bravais_superlattice_lattice_variation_type=HEX
Bravais_superlattice_lattice_system=hexagonal
Pearson_symbol_superlattice=hP3
reciprocal_geometry=1.4133,1.4133,1.0713,90,90,60
reciprocal_volume_cell=1.85307
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=b;c
Wyckoff_multiplicities=1;2
Wyckoff_site_symmetries=6/mmm;-6m2
aflow_prototype_label_orig=AB2_hP6_194_b_f
aflow_prototype_params_list_orig=a,c/a,z2
aflow_prototype_params_values_orig=4.8185,1.58327,0.955
aflow_prototype_label_relax=AB2_hP3_191_b_c
aflow_prototype_params_list_relax=a,c/a
aflow_prototype_params_values_relax=5.1336,0.571237
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,IrTl_d.246.cif,IrTl_d.246_corner.cif,IrTl_d.246_sconv.cif,IrTl_d.246_sconv_corner.cif,IrTl_d.246_sprim.cif,IrTl_d.246_sprim_corner.cif,IrTl_d.246_structure_relax.json,IrTl_d.246_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
node_CPU_Model=Intel(R)_Xeon(R)_CPU_E5-2660_0_@_2.20GHz
node_CPU_Cores=16
node_CPU_MHz=2201
node_RAM_GB=63
aflow_version=aflow30762
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_23:31:24_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,node_CPU_Model,node_CPU_Cores,node_CPU_MHz,node_RAM_GB,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.