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/Na_svTl_d/222
auid=aflow:d6193bb263831b48
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Na10Tl6
prototype=222
nspecies=2
natoms=16
natoms_orig=16
composition=10,6
density=4.9853
density_orig=4.3522
scintillation_attenuation_length=1.50857
stoichiometry=0.625,0.375
species=Na,Tl
species_pp=Na_sv,Tl_d
dft_type=PAW_PBE
species_pp_version=Na_sv:PAW_PBE:28Sep2000,Tl_d:PAW_PBE:06Sep2000
species_pp_ZVAL=9,13
species_pp_AUID=637322e42c89bd5e,f473cbb4831e0bc0
valence_cell_iupac=28
valence_cell_std=28
volume_cell=485.015
volume_atom=30.3134
volume_cell_orig=555.568
volume_atom_orig=34.723
pressure=0
stress_tensor=0.21,-0,0,-0,0.21,-0,0,-0,0.94
pressure_residual=0.45
Pulay_stress=0
geometry=9.581143,9.581143,6.10084,90,90,120
geometry_orig=9.72833,9.72833,6.778439,90,90,120
energy_cell=-28.5749
energy_atom=-1.78593
energy_cutoff=980
delta_electronic_energy_convergence=-2.81887e-06
delta_electronic_energy_threshold=0.0001
kpoints_relax=7,7,8
kpoints=7,7,8
enthalpy_cell=-28.5749
enthalpy_atom=-1.78593
eentropy_cell=-0.00449447
eentropy_atom=-0.000280904
enthalpy_formation_cell=-1.24472
enthalpy_formation_atom=-0.0777947
entropic_temperature=1364.6
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
stoich=0.6250 0.3750
calculation_time=16524.5
calculation_memory=5077.18
calculation_cores=16
nbondxx=3.0504,3.2861,3.549
sg=P6_{3}/mcm #193,P6_{3}/mcm #193,P6_{3}/mcm #193
sg2=P6_{3}/mcm #193,P6_{3}/mcm #193,P6_{3}/mcm #193
spacegroup_orig=193
spacegroup_relax=193
forces=-0,-0,0;-0,0,-0;-0,0,-0;0,-0,0;0.011701,-0.020268,0;-0.011701,0.020268,-0;0.011701,0.020268,-0;-0.023403,0,0;0.023403,-0,-0;-0.011701,-0.020268,0;0.001188,-0.002057,0;-0.001188,0.002057,-0;0.001188,0.002057,-0;-0.002375,0,0;0.002375,-0,-0;-0.001188,-0.002057,0
positions_cartesian=4.79057,2.76584,-0;4.79057,-2.76584,3.05042;4.79057,-2.76584,-0;4.79057,2.76584,3.05042;1.15169,-1.99478,1.52521;3.63888,-6.30273,4.57563;1.15169,1.99478,1.52521;7.27776,0,1.52521;2.30338,0,4.57563;3.63888,6.30273,4.57563;2.84877,-4.93422,1.52521;1.9418,-3.3633,4.57563;2.84877,4.93422,1.52521;3.8836,0,1.52521;5.69754,0,4.57563;1.9418,3.3633,4.57563
positions_fractional=0.33333333,0.66666667,0;0.66666667,0.33333333,0.5;0.66666667,0.33333333,-0;0.33333333,0.66666667,0.5;0.24040754,0,0.25;0.75959246,-0,0.75;0,0.24040754,0.25;0.75959246,0.75959246,0.25;0.24040754,0.24040754,0.75;-0,0.75959246,0.75;0.59466195,-0,0.25;0.40533805,-0,0.75;0,0.59466195,0.25;0.40533805,0.40533805,0.25;0.59466195,0.59466195,0.75;-0,0.40533805,0.75
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP16
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP16
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=hP16
reciprocal_geometry_orig=0.74578,0.74578,0.92694,90,90,60
reciprocal_volume_cell_orig=0.446481
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=d,g;g
Wyckoff_multiplicities_orig=4,6;6
Wyckoff_site_symmetries_orig=3.2,m2m;m2m
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=hP16
reciprocal_geometry=0.75724,0.75724,1.0299,90,90,60
reciprocal_volume_cell=0.511428
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=d,g;g
Wyckoff_multiplicities=4,6;6
Wyckoff_site_symmetries=3.2,m2m;m2m
aflow_prototype_label_orig=A5B3_hP16_193_dg_g
aflow_prototype_params_list_orig=a,c/a,x2,x3
aflow_prototype_params_values_orig=9.7283,0.696771,0.2364,0.5957
aflow_prototype_label_relax=A5B3_hP16_193_dg_g
aflow_prototype_params_list_relax=a,c/a,x2,x3
aflow_prototype_params_values_relax=9.5811,0.636754,0.240408,0.594662
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,KPOINTS.relax,LOCK,Na_svTl_d.222.cif,Na_svTl_d.222_corner.cif,Na_svTl_d.222_sconv.cif,Na_svTl_d.222_sconv_corner.cif,Na_svTl_d.222_sprim.cif,Na_svTl_d.222_sprim_corner.cif,Na_svTl_d.222_structure_relax.json,Na_svTl_d.222_structure_relax1.json,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=32
aflow_version=aflow30762
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_09:40:32_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

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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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