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/f3234
auid=aflow:8e386927f4685004
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag6Pt5
prototype=f3234
nspecies=2
natoms=11
natoms_orig=11
composition=6,5
density=14.7134
density_orig=14.4047
scintillation_attenuation_length=0.592412
stoichiometry=0.545454545,0.454545455
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=54
valence_cell_std=116
volume_cell=183.132
volume_atom=16.6484
volume_cell_orig=187.056
volume_atom_orig=17.0051
pressure=0
stress_tensor=3.37,0,0,0,2.99,-0.48,0,-0.48,3.74
pressure_residual=3.37
Pulay_stress=0
geometry=4.989397,4.989397,10.20255,75.99042,75.99042,48.40565
geometry_orig=4.999483,31.75098,7.636837,19.10661,29.20593,30
energy_cell=-46.7612
energy_atom=-4.25102
energy_cutoff=349.8
delta_electronic_energy_convergence=6.79174e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=14,14,5
kpoints=14,14,5
enthalpy_cell=-46.7612
enthalpy_atom=-4.25102
eentropy_cell=-0.00064519
eentropy_atom=-5.86536e-05
enthalpy_formation_cell=0.47901
enthalpy_formation_atom=0.0435464
entropic_temperature=-733.421
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0,0
stoich=0.5455 0.4545
calculation_time=27919.8
calculation_memory=2384.24
calculation_cores=4
nbondxx=2.8206,2.8176,2.7861
sg=Cm #8,Cm #8,Cm #8
sg2=Cm #8,Cm #8,Cm #8
spacegroup_orig=8
spacegroup_relax=8
forces=0,0.003971,0.001655;0,0.003101,0.002546;0,0.000807,0.000612;0,-0.002125,-0.002502;0,-0.012031,-0.002305;0,-0.009795,-0.005842;0,0.021673,-0.000523;0,-0.0132,-0.007436;0,0.010779,0.008394;0,-0.019777,-0.000126;0,0.016597,0.005528
positions_cartesian=0,2.72757,9.82251;0,2.73823,0.8909;0,8.18872,2.67546;0,4.54377,4.46236;-0,7.26954,5.36569;-0,3.63771,7.15281;0,5.5184,1.77653;0,1.75979,3.58457;-0,10.03869,6.28069;-0,6.3159,8.03827;-0,9.08553,8.89862
positions_fractional=0.0012461711,0.0012461711,0.99888375;0.27369417,0.27369417,0.090891641;0.81814728,0.81814728,0.27295082;0.36353093,0.36353093,0.45418033;0.63547943,0.63547943,0.54633396;0.1822973,0.1822973,0.72758725;0.55215643,0.55215643,0.18125122;0.084413154,0.084413154,0.3646171;0.91183805,0.91183805,0.63967831;0.44956281,0.44956281,0.81791796;0.72763427,0.72763427,0.90570764
Bravais_lattice_orig=MCLC
lattice_variation_orig=MCLC1
lattice_system_orig=monoclinic
Pearson_symbol_orig=mS22
Bravais_lattice_relax=MCLC
lattice_variation_relax=MCLC1
lattice_system_relax=monoclinic
Pearson_symbol_relax=mS22
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=MCLC
Bravais_lattice_lattice_variation_type_orig=MCLC1
Bravais_lattice_lattice_system_orig=monoclinic
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=2.666,0.62578,2.666,140.77,109.47,104.96
reciprocal_volume_cell_orig=1.32608
reciprocal_lattice_type_orig=MCLC
reciprocal_lattice_variation_type_orig=MCLC3
Wyckoff_letters_orig=a,a,a,a,a,a;a,a,a,a,a
Wyckoff_multiplicities_orig=2,2,2,2,2,2;2,2,2,2,2
Wyckoff_site_symmetries_orig=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=MCLC
Bravais_lattice_lattice_variation_type=MCLC1
Bravais_lattice_lattice_system=monoclinic
Bravais_superlattice_lattice_type=MCLC
Bravais_superlattice_lattice_variation_type=MCLC1
Bravais_superlattice_lattice_system=monoclinic
Pearson_symbol_superlattice=mS22
reciprocal_geometry=1.6946,1.6946,0.63875,96.439,96.439,130.01
reciprocal_volume_cell=1.35449
reciprocal_lattice_type=MCLC
reciprocal_lattice_variation_type=MCLC3
Wyckoff_letters=a,a,a,a,a,a;a,a,a,a,a
Wyckoff_multiplicities=2,2,2,2,2,2;2,2,2,2,2
Wyckoff_site_symmetries=m,m,m,m,m,m;m,m,m,m,m
aflow_prototype_label_orig=A6B5_mC22_8_6a_5a
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
aflow_prototype_params_values_orig=9.1278,0.447216,1.30384,122.471,-4.44089e-16,2.46519e-32,0.363636,0.0909091,0.0909091,0.272727,0.818182,0.454545,0.181818,0.545455,0.909091,0.727273,0.727273,0.181818,0.454545,0.363636,0.545455,0.636364,0.272727,0.818182,0.636364,0.909091
aflow_prototype_label_relax=A6B5_mC22_8_6a_5a
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
aflow_prototype_params_values_relax=9.1017,0.449476,1.28899,123.024,0.000129922,0.998884,0.364586,0.0908916,0.0910981,0.272951,0.817711,0.45418,0.181813,0.546334,0.909885,0.727587,0.733408,0.181251,0.44903,0.364617,0.551516,0.639678,0.267481,0.817918,0.633342,0.905708
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgPt.f3234.cif,AgPt.f3234_corner.cif,AgPt.f3234_sconv.cif,AgPt.f3234_sconv_corner.cif,AgPt.f3234_sprim.cif,AgPt.f3234_sprim_corner.cif,AgPt.f3234_structure_relax.json,AgPt.f3234_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_14:33:21_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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