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/Os_pvRu_pv/313
auid=aflow:23c8bea7de4e2255
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Os4Ru5
prototype=313
nspecies=2
natoms=9
natoms_orig=9
composition=4,5
density=16.547
density_orig=16.49
scintillation_attenuation_length=0.542676
stoichiometry=0.444444444,0.555555556
species=Os,Ru
species_pp=Os_pv,Ru_pv
dft_type=PAW_PBE
species_pp_version=Os_pv:PAW_PBE:20Jan2003,Ru_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=14,14
species_pp_AUID=216ecda62b9b32bf,a3d039d8d88a4a86
valence_cell_iupac=72
valence_cell_std=72
volume_cell=127.062
volume_atom=14.118
volume_cell_orig=127.501
volume_atom_orig=14.1668
pressure=0
stress_tensor=-0.46,0,0,0,-0.46,0,0,0,-3.77
pressure_residual=-1.56
Pulay_stress=0
geometry=3.839526,6.064541,6.064541,95.75111,108.4547,71.54526
geometry_orig=8.899018,8.899018,6.49526,46.76129,46.76129,90
energy_cell=-90.1752
energy_atom=-10.0195
energy_cutoff=299.6
delta_electronic_energy_convergence=-4.34527e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=14,7,7
kpoints=14,7,7
enthalpy_cell=-90.1752
enthalpy_atom=-10.0195
eentropy_cell=-0.0050573
eentropy_atom=-0.000561922
enthalpy_formation_cell=1.05871
enthalpy_formation_atom=0.117635
entropic_temperature=-1987.15
PV_cell=0
PV_atom=0
spin_cell=6e-05
spin_atom=6.66667e-06
spinD=0,0,0,0,0,0,0,0,0
stoich=0.4444 0.5556
calculation_time=29603.9
calculation_memory=578.36
calculation_cores=1
nbondxx=2.6908,2.7103,2.7103
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,-0.007874,0;0,0.007874,0;-0.007874,0,0;0.007874,0,0;0,0,0;-0.007607,-0.007607,0;-0.007607,0.007607,0;0.007607,-0.007607,0;0.007607,0.007607,0
positions_cartesian=0,2.72233,0;0,5.41317,0;-1.34542,4.06775,-1.91976;1.34542,4.06775,-1.91976;0,0,0;2.71029,2.71029,0;-1.35746,1.35746,-1.91976;-2.71029,2.71029,-3.83953;1.35746,1.35746,-1.91976
positions_fractional=0,0.33462335,0.33462335;0,0.66537665,0.66537665;0.33462335,0.66537665,0.33462335;0.66537665,0.33462335,0.66537665;0,0,0;0.33314375,0,0.66628749;0.33314375,0.33371251,0;0.66685625,0.66628749,0;0.66685625,0,0.33371251
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=2.0751,2.0751,3.9026,160.11,160.11,27.843
reciprocal_volume_cell_orig=1.94548
reciprocal_lattice_type_orig=BCT
reciprocal_lattice_variation_type_orig=BCT2
Wyckoff_letters_orig=i;a,h
Wyckoff_multiplicities_orig=8;2,8
Wyckoff_site_symmetries_orig=m2m.;4/mmm,m.2m
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=1.8095,1.0922,1.0922,90,72.435,107.57
reciprocal_volume_cell=1.9522
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT2
Wyckoff_letters=i;a,h
Wyckoff_multiplicities=8;2,8
Wyckoff_site_symmetries=m2m.;4/mmm,m.2m
aflow_prototype_label_orig=A4B5_tI18_139_i_ah
aflow_prototype_params_list_orig=a,c/a,x2,x3
aflow_prototype_params_values_orig=8.899,0.361838,0.328,0.348
aflow_prototype_label_relax=A4B5_tI18_139_i_ah
aflow_prototype_params_list_relax=a,c/a,x2,x3
aflow_prototype_params_values_relax=8.1355,0.471944,0.333144,0.334623
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,Os_pvRu_pv.313.cif,Os_pvRu_pv.313_corner.cif,Os_pvRu_pv.313_sconv.cif,Os_pvRu_pv.313_sconv_corner.cif,Os_pvRu_pv.313_sprim.cif,Os_pvRu_pv.313_sprim_corner.cif,Os_pvRu_pv.313_structure_relax.json,Os_pvRu_pv.313_structure_relax1.json,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=20200426_13:34:39_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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