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/LaTe/125
auid=aflow:085b66618ec83073
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=La1Te3
prototype=125
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=5.48861
density_orig=7.13324
scintillation_attenuation_length=2.05733
stoichiometry=0.25,0.75
species=La,Te
species_pp=La,Te
dft_type=PAW_PBE
species_pp_version=La:PAW_PBE:06Sep2000,Te:PAW_PBE:08Apr2002
species_pp_ZVAL=11,6
species_pp_AUID=8353806ee117d7fd,96c99e8488c592ae
valence_cell_iupac=21
valence_cell_std=21
volume_cell=157.838
volume_atom=39.4596
volume_cell_orig=121.447
volume_atom_orig=30.3619
pressure=0
stress_tensor=-1.34,0,-0,0,-1.34,0,-0,0,-1.44
pressure_residual=-1.38
Pulay_stress=0
geometry=5.223164,5.223164,6.680581,90,90,120
geometry_orig=3.501717,3.501717,11.43656,90,90,120
energy_cell=-16.9781
energy_atom=-4.24452
energy_cutoff=307
delta_electronic_energy_convergence=6.48949e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=18,18,5
kpoints=18,18,5
enthalpy_cell=-16.9781
enthalpy_atom=-4.24452
eentropy_cell=-0.00225394
eentropy_atom=-0.000563485
enthalpy_formation_cell=-2.63605
enthalpy_formation_atom=-0.659012
entropic_temperature=13599.6
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=5595.54
calculation_memory=780.46
calculation_cores=12
nbondxx=5.2232,3.3391,2.8677
sg=P-6m2 #187,P-6m2 #187,P-6m2 #187
sg2=P-6m2 #187,P-6m2 #187,P-6m2 #187
spacegroup_orig=187
spacegroup_relax=187
forces=-0,0,0;0,0,-0;0,-0,0.006594;-0,0,-0.006594
positions_cartesian=0,0,0;0,-0,3.34029;2.61158,-1.5078,1.43385;2.61158,-1.5078,5.24673
positions_fractional=0,0,0;0,-0,0.5;0.66666667,0.33333333,0.21463006;0.66666667,0.33333333,0.78536994
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP4
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP4
crystal_family_orig=hexagonal
crystal_system_orig=hexagonal
crystal_class_orig=ditrigonal-dipyramidal
point_group_Hermann_Mauguin_orig=-6m2
point_group_Schoenflies_orig=D_3h
point_group_orbifold_orig=*322
point_group_type_orig=none
point_group_order_orig=12
point_group_structure_orig=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=hP2
reciprocal_geometry_orig=2.0719,2.0719,0.54939,90,90,60
reciprocal_volume_cell_orig=2.04245
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=a;b,i
Wyckoff_multiplicities_orig=1;1,2
Wyckoff_site_symmetries_orig=-6m2;-6m2,3m.
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=ditrigonal-dipyramidal
point_group_Hermann_Mauguin=-6m2
point_group_Schoenflies=D_3h
point_group_orbifold=*322
point_group_type=none
point_group_order=12
point_group_structure=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=hP4
reciprocal_geometry=1.389,1.389,0.94051,90,90,60
reciprocal_volume_cell=1.57155
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=a;b,h
Wyckoff_multiplicities=1;1,2
Wyckoff_site_symmetries=-6m2;-6m2,3m.
aflow_prototype_label_orig=AB3_hP4_187_a_bi
aflow_prototype_params_list_orig=a,c/a,z3
aflow_prototype_params_values_orig=3.5017,3.26601,0.25
aflow_prototype_label_relax=AB3_hP4_187_a_bh
aflow_prototype_params_list_relax=a,c/a,z3
aflow_prototype_params_values_relax=5.2232,1.27902,0.21463
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,LaTe.125.cif,LaTe.125_corner.cif,LaTe.125_sconv.cif,LaTe.125_sconv_corner.cif,LaTe.125_sprim.cif,LaTe.125_sprim_corner.cif,LaTe.125_structure_relax.json,LaTe.125_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
aflow_version=aflow30695
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_02:27:10_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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