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/In_dZn/233
auid=aflow:4838d5c8171a448e
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=In2Zn1
prototype=233
nspecies=2
natoms=3
natoms_orig=3
composition=2,1
density=6.85849
density_orig=6.98556
scintillation_attenuation_length=1.68663
stoichiometry=0.666666667,0.333333333
species=In,Zn
species_pp=In_d,Zn
dft_type=PAW_PBE
species_pp_version=In_d:PAW_PBE:06Sep2000,Zn:PAW_PBE:06Sep2000
species_pp_ZVAL=13,12
species_pp_AUID=5ce1eee07a5df3a7,d4ad14ef9da00329
valence_cell_iupac=8
valence_cell_std=18
volume_cell=71.4286
volume_atom=23.8095
volume_cell_orig=70.1293
volume_atom_orig=23.3764
pressure=0
stress_tensor=-5.28,0,0,0,-5.28,0,0,0,1.35
pressure_residual=-3.07
Pulay_stress=0
geometry=6.472638,6.472638,6.472638,149.0702,149.0702,44.30792
geometry_orig=5.44763,5.44763,5.44763,138.5439,138.5439,60.07101
energy_cell=-6.4806
energy_atom=-2.1602
energy_cutoff=387.4
delta_electronic_energy_convergence=3.76137e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=16,16,16
kpoints=16,16,16
enthalpy_cell=-6.4806
enthalpy_atom=-2.1602
eentropy_cell=-0.0003745
eentropy_atom=-0.000124833
enthalpy_formation_cell=0.227511
enthalpy_formation_atom=0.075837
entropic_temperature=-1382.61
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0
stoich=0.6667 0.3333
calculation_time=9167.6
calculation_memory=870.24
calculation_cores=12
nbondxx=3.3928,3.0441,3.4518
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=0,0,0.013755;-0,-0,-0.013755;0,-0,-0
positions_cartesian=0,0,7.8139;0,0,4.17567;-0,0,0
positions_fractional=0.65172479,0.65172479,0;0.34827521,0.34827521,-0;0,-0,-0
Bravais_lattice_orig=BCT
lattice_variation_orig=BCT2
lattice_system_orig=tetragonal
Pearson_symbol_orig=tI6
Bravais_lattice_relax=BCT
lattice_variation_relax=BCT2
lattice_system_relax=tetragonal
Pearson_symbol_relax=tI6
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=BCT2
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=tI2
reciprocal_geometry_orig=1.7603,1.7603,2.3043,49.117,49.117,81.766
reciprocal_volume_cell_orig=3.53704
reciprocal_lattice_type_orig=BCT
reciprocal_lattice_variation_type_orig=BCT1
Wyckoff_letters_orig=e;a
Wyckoff_multiplicities_orig=4;2
Wyckoff_site_symmetries_orig=4mm;4/mmm
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=BCT2
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=BCT
Bravais_superlattice_lattice_variation_type=BCT2
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tI6
reciprocal_geometry=1.8942,1.8942,2.5742,47.195,47.195,85.61
reciprocal_volume_cell=3.4727
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT1
Wyckoff_letters=e;a
Wyckoff_multiplicities=4;2
Wyckoff_site_symmetries=4mm;4/mmm
aflow_prototype_label_orig=A2B_tI6_139_e_a
aflow_prototype_params_list_orig=a,c/a,z2
aflow_prototype_params_values_orig=3.8562,2.44598,0.333333
aflow_prototype_label_relax=A2B_tI6_139_e_a
aflow_prototype_params_list_relax=a,c/a,z2
aflow_prototype_params_values_relax=3.4518,3.47343,0.651725
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,In_dZn.233.cif,In_dZn.233_corner.cif,In_dZn.233_sconv.cif,In_dZn.233_sconv_corner.cif,In_dZn.233_sprim.cif,In_dZn.233_sprim_corner.cif,In_dZn.233_structure_relax.json,In_dZn.233_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
aflow_version=aflow30669
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_22:05:21_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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