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/Ca_svCo/19
auid=aflow:852579faba0d7c13
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ca1Co3
prototype=19
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=5.96503
density_orig=4.92299
scintillation_attenuation_length=2.05279
stoichiometry=0.25,0.75
species=Ca,Co
species_pp=Ca_sv,Co
dft_type=PAW_PBE
species_pp_version=Ca_sv:PAW_PBE:06Sep2000,Co:PAW_PBE:06Sep2000
species_pp_ZVAL=10,9
species_pp_AUID=a5df1335919961ad,9c4653e42c9f870b
valence_cell_iupac=17
valence_cell_std=29
volume_cell=60.3747
volume_atom=15.0937
volume_cell_orig=73.1542
volume_atom_orig=18.2885
pressure=0
stress_tensor=10.16,-0,0,-0,2.95,0,0,0,10.4
pressure_residual=7.84
Pulay_stress=0
geometry=2.926712,3.101818,6.650569,90,90,90
geometry_orig=2.957318,4.18228,5.914637,90,90,90
energy_cell=-22.0182
energy_atom=-5.50455
energy_cutoff=375.2
delta_electronic_energy_convergence=-4.45622e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=16,12,8
kpoints=16,12,8
enthalpy_cell=-22.0182
enthalpy_atom=-5.50455
eentropy_cell=-0.00206477
eentropy_atom=-0.000516193
enthalpy_formation_cell=1.30916
enthalpy_formation_atom=0.32729
entropic_temperature=-6754.04
PV_cell=0
PV_atom=0
spin_cell=4.45397
spin_atom=1.11349
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=4869.22
calculation_memory=482.84
calculation_cores=12
nbondxx=2.9267,3.0232,2.3644
sg=Pmmm #47,Pmmm #47,Pmmm #47
sg2=Pmmm #47,Pmmm #47,Pmmm #47
spacegroup_orig=47
spacegroup_relax=47
forces=0,0,0;-0,0,0.105766;0,0,0;-0,0,-0.105766
positions_cartesian=0,0,0;1.46336,1.55091,4.5075;0,0,3.32528;1.46336,1.55091,2.14306
positions_fractional=0,0,0;0.5,0.5,0.67776221;0,0,0.5;0.5,0.5,0.32223779
Bravais_lattice_orig=ORC
lattice_variation_orig=ORC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oP4
Bravais_lattice_relax=ORC
lattice_variation_relax=ORC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oP4
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=ORC
Bravais_lattice_lattice_variation_type_orig=ORC
Bravais_lattice_lattice_system_orig=orthorhombic
Bravais_superlattice_lattice_type_orig=FCC
Bravais_superlattice_lattice_variation_type_orig=FCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cF4
reciprocal_geometry_orig=2.1246,1.5023,1.0623,90,90,90
reciprocal_volume_cell_orig=3.39079
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=a;t,c
Wyckoff_multiplicities_orig=1;2,1
Wyckoff_site_symmetries_orig=mmm;mm2,mmm
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=ORC
Bravais_lattice_lattice_variation_type=ORC
Bravais_lattice_lattice_system=orthorhombic
Bravais_superlattice_lattice_type=ORC
Bravais_superlattice_lattice_variation_type=ORC
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oP4
reciprocal_geometry=2.1468,2.0256,0.94476,90,90,90
reciprocal_volume_cell=4.10851
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=a;t,c
Wyckoff_multiplicities=1;2,1
Wyckoff_site_symmetries=mmm;mm2,mmm
aflow_prototype_label_orig=AB3_oP4_47_a_ct
aflow_prototype_params_list_orig=a,b/a,c/a,z3
aflow_prototype_params_values_orig=2.9573,1.41423,2,0.25
aflow_prototype_label_relax=AB3_oP4_47_a_ct
aflow_prototype_params_list_relax=a,b/a,c/a,z3
aflow_prototype_params_values_relax=2.9267,1.05983,2.27239,0.677762
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,Ca_svCo.19.cif,Ca_svCo.19_corner.cif,Ca_svCo.19_sconv.cif,Ca_svCo.19_sconv_corner.cif,Ca_svCo.19_sprim.cif,Ca_svCo.19_sprim_corner.cif,Ca_svCo.19_structure_relax.json,Ca_svCo.19_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
aflow_version=aflow30686
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200424_15:57:46_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,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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