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/CoHg/73
auid=aflow:25b1603c5f47bff8
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Co1Hg3
prototype=73
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=13.1326
density_orig=-4.55125e+30
scintillation_attenuation_length=0.571953
stoichiometry=0.25,0.75
species=Co,Hg
species_pp=Co,Hg
dft_type=PAW_PBE
species_pp_version=Co:PAW_PBE:06Sep2000,Hg:PAW_PBE:06Sep2000
species_pp_ZVAL=9,12
species_pp_AUID=9c4653e42c9f870b,96247dcf8cda9590
valence_cell_iupac=17
valence_cell_std=45
volume_cell=83.5418
volume_atom=20.8855
volume_cell_orig=108.503
volume_atom_orig=27.1257
pressure=0
stress_tensor=-2.57,2,0.66,2,1.06,-2,0.66,-2,-2.57
pressure_residual=-1.36
Pulay_stress=0
geometry=8.026955,4.401182,10.73936,90,167.2796,90
geometry_orig=7.571244,5.353678,9.835335,90,164.2068,90
energy_cell=-6.13551
energy_atom=-1.53388
energy_cutoff=348.4
delta_electronic_energy_convergence=-1.6769e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=18,7,14
kpoints=18,7,14
enthalpy_cell=-6.13551
enthalpy_atom=-1.53388
eentropy_cell=0.0001848
eentropy_atom=4.62e-05
enthalpy_formation_cell=1.87573
enthalpy_formation_atom=0.468934
entropic_temperature=-9677.04
PV_cell=0
PV_atom=0
spin_cell=1.52715
spin_atom=0.381787
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=183054
calculation_memory=826.62
calculation_cores=1
nbondxx=3.4042,2.707,2.9135
sg=P2/m #10,P2/m #10,P2/m #10
sg2=P2/m #10,P2/m #10,P2/m #10
spacegroup_orig=10
spacegroup_relax=10
forces=0,0,0;-6.8e-05,-0.048977,6.8e-05;0,0,0;6.8e-05,0.048977,-6.8e-05
positions_cartesian=0,0,0;-1.47815,-1.57255,-1.63396;-0.22684,-4.00064,0.22684;0.17122,3.82453,-3.28333
positions_fractional=0,0,0;0.32416186,0.5,0.099593139;0.5,0,0;0.67583814,0.5,0.90040686
Bravais_lattice_orig=MCL
lattice_variation_orig=MCL
lattice_system_orig=monoclinic
Pearson_symbol_orig=mP4
Bravais_lattice_relax=MCL
lattice_variation_relax=MCL
lattice_system_relax=monoclinic
Pearson_symbol_relax=mP4
crystal_family_orig=monoclinic
crystal_system_orig=monoclinic
crystal_class_orig=monoclinic-prismatic
point_group_Hermann_Mauguin_orig=2/m
point_group_Schoenflies_orig=C_2h
point_group_orbifold_orig=2*
point_group_type_orig=centrosymmetric
point_group_order_orig=4
point_group_structure_orig=2_x_cyclic
Bravais_lattice_lattice_type_orig=MCL
Bravais_lattice_lattice_variation_type_orig=MCL
Bravais_lattice_lattice_system_orig=monoclinic
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=3.0492,1.1736,2.3472,90,15.793,90
reciprocal_volume_cell_orig=2.28611
reciprocal_lattice_type_orig=MCL
reciprocal_lattice_variation_type_orig=MCL
Wyckoff_letters_orig=d;n,c
Wyckoff_multiplicities_orig=1;2,1
Wyckoff_site_symmetries_orig=2/m;m,2/m
crystal_family=monoclinic
crystal_system=monoclinic
crystal_class=monoclinic-prismatic
point_group_Hermann_Mauguin=2/m
point_group_Schoenflies=C_2h
point_group_orbifold=2*
point_group_type=centrosymmetric
point_group_order=4
point_group_structure=2_x_cyclic
Bravais_lattice_lattice_type=MCL
Bravais_lattice_lattice_variation_type=MCL
Bravais_lattice_lattice_system=monoclinic
Bravais_superlattice_lattice_type=MCL
Bravais_superlattice_lattice_variation_type=MCL
Bravais_superlattice_lattice_system=monoclinic
Pearson_symbol_superlattice=mP4
reciprocal_geometry=3.5549,1.4276,2.657,90,12.72,90
reciprocal_volume_cell=2.96917
reciprocal_lattice_type=MCL
reciprocal_lattice_variation_type=MCL
Wyckoff_letters=a;n,d
Wyckoff_multiplicities=1;2,1
Wyckoff_site_symmetries=2/m;m,2/m
aflow_prototype_label_orig=AB3_mP4_10_d_cn
aflow_prototype_params_list_orig=a,b/a,c/a,beta,x3,z3
aflow_prototype_params_values_orig=6.2777,0.852812,0.522229,79.975,0.75,0.25
aflow_prototype_label_relax=AB3_mP4_10_a_dn
aflow_prototype_params_list_relax=a,b/a,c/a,beta,x3,z3
aflow_prototype_params_values_relax=5.671,0.776089,0.600282,100.508,0.224569,0.349544
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,CoHg.73.cif,CoHg.73_corner.cif,CoHg.73_sconv.cif,CoHg.73_sconv_corner.cif,CoHg.73_sprim.cif,CoHg.73_sprim_corner.cif,CoHg.73_structure_relax.json,CoHg.73_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_00:59:01_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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