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/Fe_pvRh_pv/b65
auid=aflow:fb74138e20097669
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Fe5Rh1
prototype=b65
nspecies=2
natoms=6
natoms_orig=6
composition=5,1
density=8.53409
density_orig=9.71305
scintillation_attenuation_length=1.41563
stoichiometry=0.833333333,0.166666667
species=Fe,Rh
species_pp=Fe_pv,Rh_pv
dft_type=PAW_PBE
species_pp_version=Fe_pv:PAW_PBE:06Sep2000,Rh_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=14,15
species_pp_AUID=15e65f5e50047695,b1547f3221c0c660
valence_cell_iupac=36
valence_cell_std=49
volume_cell=74.3559
volume_atom=12.3926
volume_cell_orig=65.3306
volume_atom_orig=10.8884
pressure=0
stress_tensor=2.61,0.61,-0.61,0.61,2.61,-0.61,-0.61,-0.61,2.61
pressure_residual=2.61
Pulay_stress=0
geometry=5.051589,4.122667,4.122667,60,90,90
geometry_orig=4.836811,3.949239,3.949239,120,90,90
energy_cell=-49.7636
energy_atom=-8.29394
energy_cutoff=381.2
delta_electronic_energy_convergence=-1.31662e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=8,12,12
kpoints=8,12,12
enthalpy_cell=-49.7636
enthalpy_atom=-8.29394
eentropy_cell=0.00154212
eentropy_atom=0.00025702
enthalpy_formation_cell=-0.14796
enthalpy_formation_atom=-0.02466
entropic_temperature=635.135
PV_cell=0
PV_atom=0
spin_cell=14.1186
spin_atom=2.35311
spinD=0,0,0,0,0,0
stoich=0.8333 0.1667
calculation_time=36190.6
calculation_memory=895.27
calculation_cores=1
nbondxx=2.4556,2.5258,4.1227
sg=P-3m1 #164,P-3m1 #164,P-3m1 #164
sg2=P-3m1 #164,P-3m1 #164,P-3m1 #164
spacegroup_orig=164
spacegroup_relax=164
forces=0.010823,0.010823,-0.010823;0.023067,0.023067,-0.023067;0,0,0;-0.023067,-0.023067,0.023067;-0.010823,-0.010823,0.010823;0,0,0
positions_cartesian=-0.02733,-0.02733,0.02733;1.44417,-1.471,1.471;2.91471,-2.91562,2.91562;-1.44508,-1.44508,1.44508;0.02642,-2.88875,2.88875;1.45644,-4.37389,4.37389
positions_fractional=0.0093703234,0,0;0.17118846,0.33333333,0.33333333;0.33333333,0.66666667,0.66666667;0.4954782,0,0;0.65729634,0.33333333,0.33333333;0.83333333,0.66666667,0.66666667
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP6
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP6
crystal_family_orig=hexagonal
crystal_system_orig=trigonal
crystal_class_orig=ditrigonal-scalahedral
point_group_Hermann_Mauguin_orig=-3m
point_group_Schoenflies_orig=D_3d
point_group_orbifold_orig=2*3
point_group_type_orig=centrosymmetric
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=BCC
Bravais_superlattice_lattice_variation_type_orig=BCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cI2
reciprocal_geometry_orig=1.299,1.8371,1.8371,60,90,90
reciprocal_volume_cell_orig=3.79685
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=d,d,a;b
Wyckoff_multiplicities_orig=2,2,1;1
Wyckoff_site_symmetries_orig=3m.,3m.,-3m.;-3m.
crystal_family=hexagonal
crystal_system=trigonal
crystal_class=ditrigonal-scalahedral
point_group_Hermann_Mauguin=-3m
point_group_Schoenflies=D_3d
point_group_orbifold=2*3
point_group_type=centrosymmetric
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=hP6
reciprocal_geometry=1.2438,1.7598,1.7598,120,90,90
reciprocal_volume_cell=3.33599
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=d,d,a;b
Wyckoff_multiplicities=2,2,1;1
Wyckoff_site_symmetries=3m.,3m.,-3m.;-3m.
aflow_prototype_label_orig=A5B_hP6_164_a2d_b
aflow_prototype_params_list_orig=a,c/a,z3,z4
aflow_prototype_params_values_orig=3.9492,1.22475,0.333333,0.833333
aflow_prototype_label_relax=A5B_hP6_164_a2d_b
aflow_prototype_params_list_relax=a,c/a,z3,z4
aflow_prototype_params_values_relax=4.1227,1.22531,0.676037,0.162145
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,Fe_pvRh_pv.b65.cif,Fe_pvRh_pv.b65_corner.cif,Fe_pvRh_pv.b65_sconv.cif,Fe_pvRh_pv.b65_sconv_corner.cif,Fe_pvRh_pv.b65_sprim.cif,Fe_pvRh_pv.b65_sprim_corner.cif,Fe_pvRh_pv.b65_structure_relax.json,Fe_pvRh_pv.b65_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
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_11:28:36_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.
AFLOW and AFLOWLIB.ORG come with ABSOLUTELY NO WARRANTY, to the extent permitted by applicable law.