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/150
auid=aflow:8be8378f8cad4411
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=La2Te4
prototype=150
nspecies=2
natoms=6
natoms_orig=6
composition=2,4
density=6.89751
density_orig=6.91507
scintillation_attenuation_length=1.62631
stoichiometry=0.333333333,0.666666667
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=30
valence_cell_std=30
volume_cell=189.758
volume_atom=31.6263
volume_cell_orig=189.276
volume_atom_orig=31.546
pressure=0
stress_tensor=-0.79,0,0,0,-0.09,0,0,0,-1.76
pressure_residual=-0.88
Pulay_stress=0
geometry=9.313772,9.313772,4.913576,90,90,153.5641
geometry_orig=9.293546,9.293546,4.928336,90,90,153.5982
energy_cell=-29.8577
energy_atom=-4.97629
energy_cutoff=307
delta_electronic_energy_convergence=-3.45752e-06
delta_electronic_energy_threshold=0.0001
kpoints_relax=11,11,9
kpoints=11,11,9
enthalpy_cell=-29.8577
enthalpy_atom=-4.97629
eentropy_cell=-0.00126319
eentropy_atom=-0.000210532
enthalpy_formation_cell=-7.45644
enthalpy_formation_atom=-1.24274
entropic_temperature=22656.8
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=2574.16
calculation_memory=922.84
calculation_cores=12
nbondxx=4.2593,3.3297,3.2518
sg=Cmcm #63,Cmcm #63,Cmcm #63
sg2=Cmcm #63,Cmcm #63,Cmcm #63
spacegroup_orig=63
spacegroup_relax=63
forces=0,0.013757,0;0,-0.013757,0;0,-0.025134,0;0,-0.011052,0;0,0.011052,0;0,0.025134,0
positions_cartesian=2.12964,2.98591,0;2.12964,-0.97102,2.45679;2.12964,8.8143,0;2.12964,-3.49759,0;2.12964,5.51248,2.45679;2.12964,-6.7994,2.45679
positions_fractional=0.33534234,0.66465766,0;0.55354654,0.44645346,0.5;0.013936726,0.98606327,0;0.69287389,0.30712611,0;0.196015,0.803985,0.5;0.87495216,0.12504784,0.5
Bravais_lattice_orig=ORCC
lattice_variation_orig=ORCC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oS12
Bravais_lattice_relax=ORCC
lattice_variation_relax=ORCC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oS12
crystal_family_orig=orthorhombic
crystal_system_orig=orthorhombic
crystal_class_orig=orthorhombic-bipyramidal
point_group_Hermann_Mauguin_orig=mmm
point_group_Schoenflies_orig=D_2h
point_group_orbifold_orig=*222
point_group_type_orig=centrosymmetric
point_group_order_orig=8
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=ORCC
Bravais_lattice_lattice_variation_type_orig=ORCC
Bravais_lattice_lattice_system_orig=orthorhombic
Bravais_superlattice_lattice_type_orig=ORCC
Bravais_superlattice_lattice_variation_type_orig=ORCC
Bravais_superlattice_lattice_system_orig=orthorhombic
Pearson_symbol_superlattice_orig=oS12
reciprocal_geometry_orig=1.5204,1.5204,1.2749,90,90,26.402
reciprocal_volume_cell_orig=1.31052
reciprocal_lattice_type_orig=ORCC
reciprocal_lattice_variation_type_orig=ORCC
Wyckoff_letters_orig=c;c,c
Wyckoff_multiplicities_orig=4;4,4
Wyckoff_site_symmetries_orig=m2m;m2m,m2m
crystal_family=orthorhombic
crystal_system=orthorhombic
crystal_class=orthorhombic-bipyramidal
point_group_Hermann_Mauguin=mmm
point_group_Schoenflies=D_2h
point_group_orbifold=*222
point_group_type=centrosymmetric
point_group_order=8
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=ORCC
Bravais_lattice_lattice_variation_type=ORCC
Bravais_lattice_lattice_system=orthorhombic
Bravais_superlattice_lattice_type=ORCC
Bravais_superlattice_lattice_variation_type=ORCC
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oS12
reciprocal_geometry=1.5153,1.5153,1.2787,90,90,26.436
reciprocal_volume_cell=1.30719
reciprocal_lattice_type=ORCC
reciprocal_lattice_variation_type=ORCC
Wyckoff_letters=c;c,c
Wyckoff_multiplicities=4;4,4
Wyckoff_site_symmetries=m2m;m2m,m2m
aflow_prototype_label_orig=AB2_oC12_63_c_2c
aflow_prototype_params_list_orig=a,b/a,c/a,y1,y2,y3
aflow_prototype_params_values_orig=4.2447,4.26318,1.16105,0.891434,0.569396,0.248129
aflow_prototype_label_relax=AB2_oC12_63_c_2c
aflow_prototype_params_list_relax=a,b/a,c/a,y1,y2,y3
aflow_prototype_params_values_relax=4.2593,4.25753,1.15362,0.609102,0.930508,0.251571
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.150.cif,LaTe.150_corner.cif,LaTe.150_sconv.cif,LaTe.150_sconv_corner.cif,LaTe.150_sprim.cif,LaTe.150_sprim_corner.cif,LaTe.150_structure_relax.json,LaTe.150_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__X5650_@_2.67GHz
node_CPU_Cores=12
node_CPU_MHz=2660
node_RAM_GB=24
aflow_version=aflow30951
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_02:27:11_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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