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/ClCo/275
auid=aflow:0403e345f974c799
data_api=aapi1.2
title=ClCo.275
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Cl4Co2
prototype=275
nspecies=2
natoms=6
natoms_orig=6
composition=4,2
density=3.52263
density_orig=4.07491
scintillation_attenuation_length=3.46815
stoichiometry=0.666666667,0.333333333
species=Cl,Co
species_pp=Cl,Co
dft_type=PAW_PBE
species_pp_version=Cl:PAW_PBE:17Jan2003,Co:PAW_PBE:06Sep2000
species_pp_ZVAL=7,9
species_pp_AUID=6bf17162620b7ce3,9c4653e42c9f870b
valence_cell_iupac=38
valence_cell_std=46
volume_cell=122.41
volume_atom=20.4017
volume_cell_orig=105.82
volume_atom_orig=17.6366
pressure=0
stress_tensor=-5.36,-0,-0,-0,-5.36,0,-0,0,-8.58
pressure_residual=-6.43
Pulay_stress=0
geometry=3.936703,3.936703,9.120578,90,90,120
geometry_orig=4.564158,4.564159,5.865633,90,90,120
energy_cell=-21.2004
energy_atom=-3.53341
energy_cutoff=392
delta_electronic_energy_convergence=-7.42627e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=12,12,8
kpoints=12,12,8
enthalpy_cell=-21.2004
enthalpy_atom=-3.53341
eentropy_cell=-0.00269012
eentropy_atom=-0.000448353
enthalpy_formation_cell=0.165897
enthalpy_formation_atom=0.0276495
entropic_temperature=-504.087
PV_cell=0
PV_atom=0
spin_cell=6.00001
spin_atom=1
spinD=0,0,0,0,0,0
stoich=0.6667 0.3333
calculation_time=7834.27
calculation_memory=714.05
calculation_cores=12
nbondxx=3.2195,2.2729,3.9367
sg=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
sg2=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
spacegroup_orig=194
spacegroup_relax=194
forces=0,0,0;-0,0,0;-0,0,-0;-0,-0,0;0,0,-0;-0,-0,0
positions_cartesian=-0,0,0;0,-0,4.56029;1.96835,1.13643,2.28014;1.96835,-1.13643,6.84043;1.96835,-1.13643,2.28014;1.96835,1.13643,6.84043
positions_fractional=-0,-0,0;0,0,0.5;0.33333333,0.66666667,0.25;0.66666667,0.33333333,0.75;0.66666667,0.33333333,0.25;0.33333333,0.66666667,0.75
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=hexagonal
crystal_class_orig=dihexagonal-dipyramidal
point_group_Hermann_Mauguin_orig=6/mmm
point_group_Schoenflies_orig=D_6h
point_group_orbifold_orig=*622
point_group_type_orig=centrosymmetric
point_group_order_orig=24
point_group_structure_orig=2_x_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=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP3
reciprocal_geometry_orig=1.5896,1.5896,1.0712,90,90,60
reciprocal_volume_cell_orig=2.34408
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=a,c;d
Wyckoff_multiplicities_orig=2,2;2
Wyckoff_site_symmetries_orig=-3m.,-6m2;-6m2
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=dihexagonal-dipyramidal
point_group_Hermann_Mauguin=6/mmm
point_group_Schoenflies=D_6h
point_group_orbifold=*622
point_group_type=centrosymmetric
point_group_order=24
point_group_structure=2_x_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=hP3
reciprocal_geometry=1.843,1.843,0.6889,90,90,60
reciprocal_volume_cell=2.02638
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=a,c;d
Wyckoff_multiplicities=2,2;2
Wyckoff_site_symmetries=-3m.,-6m2;-6m2
aflow_prototype_label_orig=A2B_hP6_194_ac_d
aflow_prototype_params_list_orig=a,c/a
aflow_prototype_params_values_orig=4.5642,1.28513
aflow_prototype_label_relax=A2B_hP6_194_ac_d
aflow_prototype_params_list_relax=a,c/a
aflow_prototype_params_values_relax=3.9367,2.31681
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,ClCo.275.cif,ClCo.275_corner.cif,ClCo.275_sconv.cif,ClCo.275_sconv_corner.cif,ClCo.275_sprim.cif,ClCo.275_sprim_corner.cif,ClCo.275_structure_relax.json,ClCo.275_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_Patterson.orig.json.xz,aflow.pgroupk_Patterson.orig.out.xz,aflow.pgroupk_Patterson.relax.json.xz,aflow.pgroupk_Patterson.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
node_CPU_Model=Intel(R)_Xeon(R)_CPU__X5650_@_2.67GHz
node_CPU_Cores=12
node_CPU_MHz=2661
node_RAM_GB=24
aflow_version=aflow30876
catalog=LIB2
aflowlib_version=3.2.3
aflowlib_date=20200524_14:37:41_GMT-5
keywords=aurl,auid,data_api,title,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,node_CPU_Model,node_CPU_Cores,node_CPU_MHz,node_RAM_GB,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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