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/Ta_pvZr_sv/314
auid=aflow:946565d1fbbc9196
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ta5Zr4
prototype=314
nspecies=2
natoms=9
natoms_orig=9
composition=5,4
density=11.6108
density_orig=11.2137
scintillation_attenuation_length=0.78591
stoichiometry=0.555555556,0.444444444
species=Ta,Zr
species_pp=Ta_pv,Zr_sv
dft_type=PAW_PBE
species_pp_version=Ta_pv:PAW_PBE:07Sep2000,Zr_sv:PAW_PBE:07Sep2000
species_pp_ZVAL=11,12
species_pp_AUID=926ce9924f7a5fd2,8f81b69844f3963f
valence_cell_iupac=41
valence_cell_std=41
volume_cell=181.577
volume_atom=20.1752
volume_cell_orig=188.007
volume_atom_orig=20.8897
pressure=0
stress_tensor=0.75,0,0,0,0.75,0,0,0,0.77
pressure_residual=0.76
Pulay_stress=0
geometry=3.384011,7.517987,7.517987,92.90341,103.0065,76.99354
geometry_orig=10.1289,10.1289,7.392932,46.76129,46.76129,90
energy_cell=-92.2145
energy_atom=-10.2461
energy_cutoff=298.8
delta_electronic_energy_convergence=-1.17504e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=14,7,7
kpoints=14,7,7
enthalpy_cell=-92.2145
enthalpy_atom=-10.2461
eentropy_cell=0.00773433
eentropy_atom=0.00085937
enthalpy_formation_cell=1.20464
enthalpy_formation_atom=0.133849
entropic_temperature=-2261.05
PV_cell=0
PV_atom=0
spin_cell=1.8e-06
spin_atom=2e-07
spinD=0,0,0,0,0,0,0,0,0
stoich=0.5556 0.4444
calculation_time=44342.8
calculation_memory=800.06
calculation_cores=1
nbondxx=2.951,2.8858,3.1461
sg=I4/mmm #139,I4/mmm #139,I4/mmm #139
sg2=I4/mmm #139,I4/mmm #139,I4/mmm #139
spacegroup_orig=139
spacegroup_relax=139
forces=0,0,0;0.000608,0.000608,0;0.000608,-0.000608,0;-0.000608,0.000608,0;-0.000608,-0.000608,0;0,0.010741,0;0,-0.010741,0;0.010741,0,0;-0.010741,0,0
positions_cartesian=0,0,0;3.47005,3.47005,0;-1.70958,1.70958,-1.69201;-3.47005,3.47005,-3.38401;1.70958,1.70958,-1.69201;0,3.30411,0;0,7.05516,0;-1.87553,5.17964,-1.69201;1.87553,5.17964,-1.69201
positions_fractional=0,0,0;0.33497076,0,0.66994151;0.33497076,0.33005849,0;0.66502924,0.66994151,0;0.66502924,0,0.33005849;0,0.31895188,0.31895188;0,0.68104812,0.68104812;0.31895188,0.68104812,0.31895188;0.68104812,0.31895188,0.68104812
Bravais_lattice_orig=BCT
lattice_variation_orig=BCT1
lattice_system_orig=tetragonal
Pearson_symbol_orig=tI18
Bravais_lattice_relax=BCT
lattice_variation_relax=BCT1
lattice_system_relax=tetragonal
Pearson_symbol_relax=tI18
crystal_family_orig=tetragonal
crystal_system_orig=tetragonal
crystal_class_orig=ditetragonal-dipyramidal
point_group_Hermann_Mauguin_orig=4/mmm
point_group_Schoenflies_orig=D_4h
point_group_orbifold_orig=*422
point_group_type_orig=centrosymmetric
point_group_order_orig=16
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=BCT
Bravais_lattice_lattice_variation_type_orig=BCT1
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=BCT
Bravais_superlattice_lattice_variation_type_orig=BCT1
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tI18
reciprocal_geometry_orig=1.8231,1.8231,3.4287,160.11,160.11,27.843
reciprocal_volume_cell_orig=1.31937
reciprocal_lattice_type_orig=BCT
reciprocal_lattice_variation_type_orig=BCT2
Wyckoff_letters_orig=a,h;i
Wyckoff_multiplicities_orig=2,8;8
Wyckoff_site_symmetries_orig=4/mmm,m.2m;m2m.
crystal_family=tetragonal
crystal_system=tetragonal
crystal_class=ditetragonal-dipyramidal
point_group_Hermann_Mauguin=4/mmm
point_group_Schoenflies=D_4h
point_group_orbifold=*422
point_group_type=centrosymmetric
point_group_order=16
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=BCT
Bravais_lattice_lattice_variation_type=BCT1
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=BCT
Bravais_superlattice_lattice_variation_type=BCT1
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tI18
reciprocal_geometry=1.9533,0.85776,0.85776,90,77.316,102.68
reciprocal_volume_cell=1.36609
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT2
Wyckoff_letters=a,h;i
Wyckoff_multiplicities=2,8;8
Wyckoff_site_symmetries=4/mmm,m.2m;m2m.
aflow_prototype_label_orig=A5B4_tI18_139_ah_i
aflow_prototype_params_list_orig=a,c/a,x2,x3
aflow_prototype_params_values_orig=10.1289,0.361836,0.328,0.348
aflow_prototype_label_relax=A5B4_tI18_139_ah_i
aflow_prototype_params_list_relax=a,c/a,x2,x3
aflow_prototype_params_values_relax=10.3593,0.326663,0.334971,0.318952
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,OUTCAR.relax.xz,POSCAR.orig,POSCAR.relax2,Ta_pvZr_sv.314.cif,Ta_pvZr_sv.314_corner.cif,Ta_pvZr_sv.314_sconv.cif,Ta_pvZr_sv.314_sconv_corner.cif,Ta_pvZr_sv.314_sprim.cif,Ta_pvZr_sv.314_sprim_corner.cif,Ta_pvZr_sv.314_structure_relax.json,Ta_pvZr_sv.314_structure_relax1.json,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
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200427_02:47:37_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,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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