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/AgPt/f8925
auid=aflow:b257ba35ffd72419
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag4Pt8
prototype=f8925
nspecies=2
natoms=12
natoms_orig=12
composition=4,8
density=17.0006
density_orig=16.6984
scintillation_attenuation_length=0.478339
stoichiometry=0.333333333,0.666666667
species=Ag,Pt
species_pp=Ag,Pt
dft_type=PAW_PBE
species_pp_version=Ag:PAW_PBE:06Sep2000,Pt:PAW_PBE:05Jan2001
species_pp_ZVAL=11,10
species_pp_AUID=eca65d7d992efb48,59081d68fabd053c
valence_cell_iupac=64
valence_cell_std=124
volume_cell=194.588
volume_atom=16.2157
volume_cell_orig=198.11
volume_atom_orig=16.5091
pressure=0
stress_tensor=0.52,0,0,0,1.82,-0.11,0,-0.11,2.26
pressure_residual=1.53
Pulay_stress=0
geometry=3.984878,5.716831,8.542255,90.63151,90,90
geometry_orig=13.09753,34.29738,15.91331,8.948276,11.52797,10.89339
energy_cell=-59.38
energy_atom=-4.94834
energy_cutoff=349.8
delta_electronic_energy_convergence=-1.42312e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=14,10,6
kpoints=14,10,6
enthalpy_cell=-59.38
enthalpy_atom=-4.94834
eentropy_cell=0.00096056
eentropy_atom=8.00467e-05
enthalpy_formation_cell=0.369282
enthalpy_formation_atom=0.0307735
entropic_temperature=-561.042
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
stoich=0.3333 0.6667
calculation_time=34112.7
calculation_memory=2076.59
calculation_cores=4
nbondxx=2.7666,2.7954,2.772
sg=Pm #6,Pm #6,Pm #6
sg2=Pm #6,Pm #6,Pm #6
spacegroup_orig=6
spacegroup_relax=6
forces=0,0.027697,1.6e-05;0,0.003228,-0.007855;0,-0.025711,-0.010399;0,0.008732,-0.005298;0,0.016091,-0.003696;0,-0.004349,-0.007034;0,0.038872,-0.002239;0,0.011765,0.020618;0,-0.017085,0.018388;0,-0.023758,0.013104;0,-0.00574,-0.001087;0,-0.02974,-0.014519
positions_cartesian=0,0.08513,0.02309;1.99244,1.44869,1.43721;0,2.79245,2.8079;1.99244,1.41073,7.13039;1.99244,4.22188,4.23892;0,5.63333,5.66611;0,2.95991,8.47718;1.99244,4.31311,1.38478;0,5.62513,2.87711;1.99244,1.32687,4.31868;0,2.80899,5.64133;1.99244,4.24997,7.04542
positions_fractional=0,0.014914931,0.0027575154;0.5,0.25480541,0.16918857;0,0.49119275,0.33052248;0.5,0.25365694,0.83566689;0.5,0.74262331,0.49897466;0,0.99090446,0.6669662;0,0.52595458,0.99433583;0.5,0.75582874,0.16489758;0,0.98678038,0.34045094;0.5,0.23627593,0.50644486;0,0.49681935,0.66224441;0.5,0.75024321,0.82755007
Bravais_lattice_orig=MCL
lattice_variation_orig=MCL
lattice_system_orig=monoclinic
Pearson_symbol_orig=mP12
Bravais_lattice_relax=MCL
lattice_variation_relax=MCL
lattice_system_relax=monoclinic
Pearson_symbol_relax=mP12
crystal_family_orig=monoclinic
crystal_system_orig=monoclinic
crystal_class_orig=monoclinic-domatic
point_group_Hermann_Mauguin_orig=m
point_group_Schoenflies_orig=C_S
point_group_orbifold_orig=1*
point_group_type_orig=polar
point_group_order_orig=2
point_group_structure_orig=cyclic
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=2.6924,1.3211,2.6924,132.79,109.47,116.93
reciprocal_volume_cell_orig=1.25209
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=a,b,a,b;b,a,a,b,a,b,a,b
Wyckoff_multiplicities_orig=1,1,1,1;1,1,1,1,1,1,1,1
Wyckoff_site_symmetries_orig=m,m,m,m;m,m,m,m,m,m,m,m
crystal_family=monoclinic
crystal_system=monoclinic
crystal_class=monoclinic-domatic
point_group_Hermann_Mauguin=m
point_group_Schoenflies=C_S
point_group_orbifold=1*
point_group_type=polar
point_group_order=2
point_group_structure=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=mP12
reciprocal_geometry=1.5768,1.0991,0.73559,89.368,90,90
reciprocal_volume_cell=1.27474
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=a,b,a,b;b,a,a,b,a,b,a,b
Wyckoff_multiplicities=1,1,1,1;1,1,1,1,1,1,1,1
Wyckoff_site_symmetries=m,m,m,m;m,m,m,m,m,m,m,m
aflow_prototype_label_orig=AB2_mP12_6_2a2b_4a4b
aflow_prototype_params_list_orig=a,b/a,c/a,beta,x1,z1,x2,z2,x3,z3,x4,z4,x5,z5,x6,z6,x7,z7,x8,z8,x9,z9,x10,z10,x11,z11,x12,z12
aflow_prototype_params_values_orig=8.5743,0.471409,0.666667,90,4.44089e-16,1.33227e-15,0.333333,0.5,0.666667,-8.43769e-15,4.44089e-16,0.5,0.333333,1.15463e-14,0.666667,0.5,0.166667,0.25,0.833333,0.25,0.5,0.75,0.166667,0.75,0.5,0.25,0.833333,0.75
aflow_prototype_label_relax=AB2_mP12_6_2a2b_4a4b
aflow_prototype_params_list_relax=a,b/a,c/a,beta,x1,z1,x2,z2,x3,z3,x4,z4,x5,z5,x6,z6,x7,z7,x8,z8,x9,z9,x10,z10,x11,z11,x12,z12
aflow_prototype_params_values_relax=8.5423,0.46649,0.669234,89.3685,0.997242,0.0149149,0.669478,0.491193,0.333034,0.990904,0.00566417,0.525955,0.659549,0.98678,0.337756,0.496819,0.830811,0.254805,0.164333,0.253657,0.501025,0.742623,0.835102,0.755829,0.493555,0.236276,0.17245,0.750243
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgPt.f8925.cif,AgPt.f8925_corner.cif,AgPt.f8925_sconv.cif,AgPt.f8925_sconv_corner.cif,AgPt.f8925_sprim.cif,AgPt.f8925_sprim_corner.cif,AgPt.f8925_structure_relax.json,AgPt.f8925_structure_relax1.json,CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,CONTCAR.relax2,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=aflow30669
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200423_14:47:52_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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