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/IrOs_pv/189
auid=aflow:7df69966f9f9a2db
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ir4Os2
prototype=189
nspecies=2
natoms=6
natoms_orig=6
composition=4,2
density=22.0224
density_orig=21.9361
scintillation_attenuation_length=0.34597
stoichiometry=0.666666667,0.333333333
species=Ir,Os
species_pp=Ir,Os_pv
dft_type=PAW_PBE
species_pp_version=Ir:PAW_PBE:06Sep2000,Os_pv:PAW_PBE:20Jan2003
species_pp_ZVAL=9,14
species_pp_AUID=9c41e654d31db16a,216ecda62b9b32bf
valence_cell_iupac=48
valence_cell_std=52
volume_cell=86.6584
volume_atom=14.4431
volume_cell_orig=86.9994
volume_atom_orig=14.4999
pressure=0
stress_tensor=5.23,0,0,0,4.11,0,0,0,5.64
pressure_residual=4.99
Pulay_stress=0
geometry=3.868339,6.116932,3.860354,90,90,71.56677
geometry_orig=7.137808,7.137808,3.536131,90,90,151.125
energy_cell=-57.7747
energy_atom=-9.62912
energy_cutoff=296.4
delta_electronic_energy_convergence=-8.47254e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=13,6,13
kpoints=13,6,13
enthalpy_cell=-57.7747
enthalpy_atom=-9.62912
eentropy_cell=0.00112432
eentropy_atom=0.000187387
enthalpy_formation_cell=0.092324
enthalpy_formation_atom=0.0153873
entropic_temperature=-280.532
PV_cell=0
PV_atom=0
spin_cell=3.31e-05
spin_atom=5.51667e-06
spinD=0,0,0,0,0,0
stoich=0.6667 0.3333
calculation_time=27045.4
calculation_memory=422.61
calculation_cores=1
nbondxx=2.6812,2.7002,2.7136
sg=Cmcm #63,Cmcm #63,Cmcm #63
sg2=Cmcm #63,Cmcm #63,Cmcm #63
spacegroup_orig=63
spacegroup_relax=63
forces=0,0.026176,0;0,-0.026176,0;0,0.019553,0;0,-0.019553,0;0,0.007976,0;0,-0.007976,0
positions_cartesian=3.86834,4.87261,0.96509;1.93417,0.93048,2.89527;1.93417,2.86713,0.96509;3.86834,2.93596,2.89527;3.86834,0.95368,0.96509;1.93417,4.8494,2.89527
positions_fractional=0.58017106,0.83965787,0.25;0.41982894,0.16034213,0.75;0.25296533,0.49406933,0.25;0.74703467,0.50593067,0.75;0.91782957,0.16434086,0.25;0.082170432,0.83565914,0.75
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=1.8229,1.8229,1.7769,90,90,28.875
reciprocal_volume_cell_orig=2.85117
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=1.7121,1.0827,1.6276,90,90,108.43
reciprocal_volume_cell=2.86239
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=A2B_oC12_63_2c_c
aflow_prototype_params_list_orig=a,b/a,c/a,y1,y2,y3
aflow_prototype_params_values_orig=3.5593,3.88413,0.993482,0.4461,0.7523,0.1022
aflow_prototype_label_relax=A2B_oC12_63_2c_c
aflow_prototype_params_list_relax=a,b/a,c/a,y1,y2,y3
aflow_prototype_params_values_relax=3.8683,3.00034,0.997958,0.419829,0.747035,0.0821704
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,IrOs_pv.189.cif,IrOs_pv.189_corner.cif,IrOs_pv.189_sconv.cif,IrOs_pv.189_sconv_corner.cif,IrOs_pv.189_sprim.cif,IrOs_pv.189_sprim_corner.cif,IrOs_pv.189_structure_relax.json,IrOs_pv.189_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_22:40:53_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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