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/Cr_pvW_pv/600.BAABB
auid=aflow:28667c3b9c32fbaf
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Cr12W18
prototype=600.BAABB
nspecies=2
natoms=30
natoms_orig=30
composition=12,18
density=14.4649
density_orig=15.4092
scintillation_attenuation_length=0.598011
stoichiometry=0.4,0.6
species=Cr,W
species_pp=Cr_pv,W_pv
dft_type=PAW_PBE
species_pp_version=Cr_pv:PAW_PBE:07Sep2000,W_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=12,12
species_pp_AUID=f020a26862c0a532,cad81c4b63d2d96e
valence_cell_iupac=180
valence_cell_std=180
volume_cell=451.53
volume_atom=15.051
volume_cell_orig=423.86
volume_atom_orig=14.1287
pressure=0
stress_tensor=0.18,0,0,0,0.18,0,0,0,0.53
pressure_residual=0.29
Pulay_stress=0
geometry=9.43878,9.43878,5.06821,90,90,90
geometry_orig=9.352217,9.352217,4.846108,90,90,90
energy_cell=-337.621
energy_atom=-11.254
energy_cutoff=372
delta_electronic_energy_convergence=-3.05737e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=5,5,9
kpoints=5,5,9
enthalpy_cell=-337.621
enthalpy_atom=-11.254
eentropy_cell=0.0057919
eentropy_atom=0.000193063
enthalpy_formation_cell=11.1145
enthalpy_formation_atom=0.370482
entropic_temperature=-6388.09
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
stoich=0.4000 0.6000
calculation_time=8406.94
calculation_memory=1391.8
calculation_cores=64
nbondxx=2.571,2.5911,2.5225
sg=P4_{2}/mnm #136,P4_{2}/mnm #136,P4_{2}/mnm #136
sg2=P4_{2}/mnm #136,P4_{2}/mnm #136,P4_{2}/mnm #136
spacegroup_orig=136
spacegroup_relax=136
forces=0.013303,-0.013303,0;-0.013303,0.013303,-0;0.013303,0.013303,-0;-0.013303,-0.013303,0;-0.01765,0.000721,0;0.01765,-0.000721,0;-0.000721,-0.01765,-0;0.000721,0.01765,0;0.01765,0.000721,-0;-0.01765,-0.000721,0;0.000721,-0.01765,0;-0.000721,0.01765,-0;-0,0,0;0,0,0;0.017982,-0.006819,0;-0.017982,0.006819,-0;0.006819,0.017982,0;-0.006819,-0.017982,-0;-0.017982,-0.006819,-0;0.017982,0.006819,0;-0.006819,0.017982,-0;0.006819,-0.017982,0;-0.009159,-0.009159,-0.073715;0.009159,0.009159,-0.073715;0.009159,-0.009159,-0.073715;-0.009159,0.009159,-0.073715;0.009159,-0.009159,0.073715;-0.009159,0.009159,0.073715;-0.009159,-0.009159,0.073715;0.009159,0.009159,0.073715
positions_cartesian=3.74069,5.69809,0;5.69809,3.74069,0;8.46008,8.46008,2.5341;0.9787,0.9787,2.5341;1.25295,5.04913,0;8.18583,4.38965,-0;9.10904,5.97234,2.5341;0.32974,3.46644,2.5341;3.46644,0.32974,2.5341;5.97234,9.10904,2.5341;5.04913,1.25295,-0;4.38965,8.18583,0;0,-0,0;4.71939,4.71939,2.5341;0.58981,2.54432,0;8.84897,6.89446,0;2.17507,5.3092,2.5341;7.26371,4.12958,2.5341;4.12958,7.26371,2.5341;5.3092,2.17507,2.5341;2.54432,0.58981,-0;6.89446,8.84897,0;2.97225,2.97225,1.26123;6.46653,6.46653,1.26123;1.74714,7.69164,3.79534;7.69164,1.74714,3.79534;1.74714,7.69164,1.27287;7.69164,1.74714,1.27287;2.97225,2.97225,3.80698;6.46653,6.46653,3.80698
positions_fractional=0.3963107,0.6036893,0;0.6036893,0.3963107,0;0.8963107,0.8963107,0.5;0.1036893,0.1036893,0.5;0.1327448,0.53493416,0;0.8672552,0.46506584,-0;0.96506584,0.6327448,0.5;0.034934161,0.3672552,0.5;0.3672552,0.034934161,0.5;0.6327448,0.96506584,0.5;0.53493416,0.1327448,-0;0.46506584,0.8672552,0;0,-0,0;0.5,0.5,0.5;0.062487912,0.26956016,0;0.93751209,0.73043984,0;0.23043984,0.56248791,0.5;0.76956016,0.43751209,0.5;0.43751209,0.76956016,0.5;0.56248791,0.23043984,0.5;0.26956016,0.062487912,-0;0.73043984,0.93751209,0;0.31489815,0.31489815,0.24885153;0.68510185,0.68510185,0.24885153;0.18510185,0.81489815,0.74885153;0.81489815,0.18510185,0.74885153;0.18510185,0.81489815,0.25114847;0.81489815,0.18510185,0.25114847;0.31489815,0.31489815,0.75114847;0.68510185,0.68510185,0.75114847
Bravais_lattice_orig=TET
lattice_variation_orig=TET
lattice_system_orig=tetragonal
Pearson_symbol_orig=tP30
Bravais_lattice_relax=TET
lattice_variation_relax=TET
lattice_system_relax=tetragonal
Pearson_symbol_relax=tP30
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=TET
Bravais_lattice_lattice_variation_type_orig=TET
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=TET
Bravais_superlattice_lattice_variation_type_orig=TET
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tP30
reciprocal_geometry_orig=0.67184,0.67184,1.2965,90,90,90
reciprocal_volume_cell_orig=0.585218
reciprocal_lattice_type_orig=TET
reciprocal_lattice_variation_type_orig=TET
Wyckoff_letters_orig=f,i;a,i,j
Wyckoff_multiplicities_orig=4,8;2,8,8
Wyckoff_site_symmetries_orig=m.2m,m..;m.mm,m..,..m
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=TET
Bravais_lattice_lattice_variation_type=TET
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=TET
Bravais_superlattice_lattice_variation_type=TET
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tP30
reciprocal_geometry=0.66568,0.66568,1.2397,90,90,90
reciprocal_volume_cell=0.549355
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=f,i;a,i,j
Wyckoff_multiplicities=4,8;2,8,8
Wyckoff_site_symmetries=m.2m,m..;m.mm,m..,..m
aflow_prototype_label_orig=A2B3_tP30_136_fi_aij
aflow_prototype_params_list_orig=a,c/a,x2,x3,y3,x4,y4,x5,z5
aflow_prototype_params_values_orig=9.3522,0.518178,0.39864,0.46349,0.13122,0.73933,0.06609,0.81733,0.74798
aflow_prototype_label_relax=A2B3_tP30_136_fi_aij
aflow_prototype_params_list_relax=a,c/a,x2,x3,y3,x4,y4,x5,z5
aflow_prototype_params_values_relax=9.4388,0.536954,0.396311,0.465066,0.132745,0.73044,0.0624879,0.814898,0.748852
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,Cr_pvW_pv.600.BAABB.cif,Cr_pvW_pv.600.BAABB_corner.cif,Cr_pvW_pv.600.BAABB_sconv.cif,Cr_pvW_pv.600.BAABB_sconv_corner.cif,Cr_pvW_pv.600.BAABB_sprim.cif,Cr_pvW_pv.600.BAABB_sprim_corner.cif,Cr_pvW_pv.600.BAABB_structure_relax.json,Cr_pvW_pv.600.BAABB_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=aflow30673
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_05:27:50_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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