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/f1750
auid=aflow:64a0bda1446b94ca
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag4Pt6
prototype=f1750
nspecies=2
natoms=10
natoms_orig=10
composition=4,6
density=16.2494
density_orig=15.9628
scintillation_attenuation_length=0.510353
stoichiometry=0.4,0.6
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=52
valence_cell_std=104
volume_cell=163.711
volume_atom=16.3711
volume_cell_orig=166.65
volume_atom_orig=16.665
pressure=0
stress_tensor=3.08,0,0,0,3.76,0.16,0,0.16,2.43
pressure_residual=3.09
Pulay_stress=0
geometry=6.397509,6.397509,9.57309,77.64163,77.64163,25.35762
geometry_orig=2.867082,28.67082,7.585586,19.10661,55.46242,60
energy_cell=-47.4268
energy_atom=-4.74268
energy_cutoff=349.8
delta_electronic_energy_convergence=8.24612e-06
delta_electronic_energy_threshold=0.0001
kpoints_relax=16,16,4
kpoints=16,16,4
enthalpy_cell=-47.4268
enthalpy_atom=-4.74268
eentropy_cell=-0.00076435
eentropy_atom=-7.6435e-05
enthalpy_formation_cell=0.212838
enthalpy_formation_atom=0.0212838
entropic_temperature=-366.989
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0
stoich=0.4000 0.6000
calculation_time=50055.3
calculation_memory=2036.95
calculation_cores=4
nbondxx=2.8079,2.8245,2.7549
sg=Cm #8,Cm #8,Cm #8
sg2=Cm #8,Cm #8,Cm #8
spacegroup_orig=8
spacegroup_relax=8
forces=0,0.002274,0.02618;0,-9.3e-05,0.022323;0,0.015049,-0.008139;0,-0.004948,-0.027153;0,-0.0292,-0.013335;0,0.019635,-0.027566;0,0.002821,-0.014696;0,0.031067,-0.003461;0,-0.010725,0.008612;0,-0.02588,0.037235
positions_cartesian=0,14.46809,9.43865;0,10.58287,8.49784;0,6.633,7.47215;0,7.27898,4.73959;0,2.74958,6.54442;0,11.15919,5.62199;0,3.3731,3.74693;0,11.8631,2.85097;0,7.87536,1.9739;0,3.86659,1.03661
positions_fractional=0.9960168,0.9960168,0.99983289;0.70072408,0.70072408,0.90198297;0.4017266,0.4017266,0.79509331;0.50125986,0.50125986,0.50205301;0.10635001,0.10635001,0.69864199;0.79716967,0.79716967,0.59365304;0.20521512,0.20521512,0.39866659;0.90202193,0.90202193,0.29645207;0.59739113,0.59739113,0.20550306;0.29212479,0.29212479,0.10812109
Bravais_lattice_orig=MCLC
lattice_variation_orig=MCLC1
lattice_system_orig=monoclinic
Pearson_symbol_orig=mS20
Bravais_lattice_relax=MCLC
lattice_variation_relax=MCLC1
lattice_system_relax=monoclinic
Pearson_symbol_relax=mS20
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=2.684,0.67546,2.684,158,109.47,82.389
reciprocal_volume_cell_orig=1.48845
reciprocal_lattice_type_orig=MCLC
reciprocal_lattice_variation_type_orig=MCLC3
Wyckoff_letters_orig=a,a,a,a;a,a,a,a,a,a
Wyckoff_multiplicities_orig=2,2,2,2;2,2,2,2,2,2
Wyckoff_site_symmetries_orig=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=mS20
reciprocal_geometry=2.2961,2.2961,0.67273,92.825,92.825,154.03
reciprocal_volume_cell=1.51517
reciprocal_lattice_type=MCLC
reciprocal_lattice_variation_type=MCLC3
Wyckoff_letters=a,a,a,a;a,a,a,a,a,a
Wyckoff_multiplicities=2,2,2,2;2,2,2,2,2,2
Wyckoff_site_symmetries=m,m,m,m;m,m,m,m,m,m
aflow_prototype_label_orig=A2B3_mC20_8_4a_6a
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
aflow_prototype_params_values_orig=12.4973,0.229418,0.760884,78.0233,4.44089e-16,-4.44089e-16,0.7,0.9,0.4,0.8,0.5,0.5,0.1,0.7,0.8,0.6,0.2,0.4,0.9,0.3,0.6,0.2,0.3,0.1
aflow_prototype_label_relax=A2B3_mC20_8_4a_6a
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
aflow_prototype_params_values_relax=12.483,0.22497,0.766891,77.3277,0.0039832,0.000167115,0.299276,0.098017,0.598273,0.204907,0.49874,0.497947,0.89365,0.301358,0.20283,0.406347,0.794785,0.601333,0.0979781,0.703548,0.402609,0.794497,0.707875,0.891879
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgPt.f1750.cif,AgPt.f1750_corner.cif,AgPt.f1750_sconv.cif,AgPt.f1750_sconv_corner.cif,AgPt.f1750_sprim.cif,AgPt.f1750_sprim_corner.cif,AgPt.f1750_structure_relax.json,AgPt.f1750_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_14:30:32_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

Disclaimer

The data included within the aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.
AFLOW and AFLOWLIB.ORG come with ABSOLUTELY NO WARRANTY, to the extent permitted by applicable law.