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/LIB3_RAW/BrClSe/TBCC015.BCA
auid=aflow:b9aabc884698c9b2
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.5.4.1
compound=Br1Cl2Se1
prototype=TBCC015.BCA
nspecies=3
natoms=4
natoms_orig=4
composition=1,2,1
density=3.2512
density_orig=4.27298
scintillation_attenuation_length=3.84053
stoichiometry=0.25,0.5,0.25
species=Br,Cl,Se
species_pp=Br,Cl,Se
dft_type=PAW_PBE
species_pp_version=Br:PAW_PBE:06Sep2000,Cl:PAW_PBE:17Jan2003,Se:PAW_PBE:06Sep2000
species_pp_ZVAL=7,7,6
species_pp_AUID=c53210bda32c7827,6bf17162620b7ce3,40060a482797271e
valence_cell_iupac=27
valence_cell_std=27
volume_cell=117.354
volume_atom=29.3386
volume_cell_orig=89.2919
volume_atom_orig=22.323
pressure=0
stress_tensor=0.54081,0,0,0,0.55691,0,0,0,-0.05159
pressure_residual=0.35
Pulay_stress=0
geometry=3.753401,8.095421,3.862198,90,90,90
geometry_orig=3.54754,5.01698,5.01698,90,90,90
energy_cell=-7.3891
energy_atom=-1.84727
energy_cutoff=392
delta_electronic_energy_convergence=2.30999e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=15,10,10
kpoints=15,10,10
enthalpy_cell=-7.3891
enthalpy_atom=-1.84727
eentropy_cell=-0.00231752
eentropy_atom=-0.00057938
enthalpy_formation_cell=1.25778
enthalpy_formation_atom=0.314444
entropic_temperature=-3509.57
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0
stoich=0.2500 0.5000 0.2500
calculation_time=1580.4
calculation_memory=0
calculation_cores=1
nbondxx=3.7534,2.6928,4.4616,3.7534,2.6928,3.7534
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;0,-0,0;0,-0,0
positions_cartesian=0,4.04771,1.9311;0,0,-0;1.8767,4.04771,-0;1.8767,-0,1.9311
positions_fractional=-0,0.5,0.5;0,0,-0;0.5,0.5,0;0.5,-0,0.5
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=TET
Bravais_lattice_lattice_variation_type_orig=TET
Bravais_lattice_lattice_system_orig=tetragonal
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=1.7711,1.2524,1.2524,90,90,90
reciprocal_volume_cell_orig=2.77797
reciprocal_lattice_type_orig=TET
reciprocal_lattice_variation_type_orig=TET
Wyckoff_letters_orig=f;a,g;d
Wyckoff_multiplicities_orig=1;1,1;1
Wyckoff_site_symmetries_orig=mmm;mmm,mmm;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=ORCF
Bravais_superlattice_lattice_variation_type=ORCF2
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oF4
reciprocal_geometry=1.674,0.77614,1.6268,90,90,90
reciprocal_volume_cell=2.11369
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=g;a,f;d
Wyckoff_multiplicities=1;1,1;1
Wyckoff_site_symmetries=mmm;mmm,mmm;mmm
aflow_prototype_label_orig=AB2C_oP4_47_f_ag_d
aflow_prototype_params_list_orig=a,b/a,c/a
aflow_prototype_params_values_orig=5.017,1,0.707096
aflow_prototype_label_relax=AB2C_oP4_47_g_af_d
aflow_prototype_params_list_relax=a,b/a,c/a
aflow_prototype_params_values_relax=3.7534,2.15682,1.02899
ael_stiffness_tensor=
ael_compliance_tensor=
files=BrClSe.TBCC015.BCA.cif,BrClSe.TBCC015.BCA_corner.cif,BrClSe.TBCC015.BCA_sconv.cif,BrClSe.TBCC015.BCA_sconv_corner.cif,BrClSe.TBCC015.BCA_sprim.cif,BrClSe.TBCC015.BCA_sprim_corner.cif,BrClSe.TBCC015.BCA_structure_relax.json,BrClSe.TBCC015.BCA_structure_relax1.json,CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,KPOINTS.relax,LOCK,OUTCAR.relax.xz,POSCAR.orig,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,edata.orig.json,edata.orig.out,edata.relax.json,edata.relax.out,index.php
node_CPU_Model=Intel(R)_Xeon(R)_CPU_E5-2698_v3_@_2.30GHz
node_CPU_Cores=64
node_CPU_MHz=2301
node_RAM_GB=127
aflow_version=aflow3.1.206
catalog=LIB3
aflowlib_version=3.2.2l
aflowlib_date=20200506_14:46:43_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,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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