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/f1958
auid=aflow:367aa501c625442b
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Ag5Pt5
prototype=f1958
nspecies=2
natoms=10
natoms_orig=10
composition=5,5
density=15.1954
density_orig=14.8849
scintillation_attenuation_length=0.564099
stoichiometry=0.5,0.5
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=50
valence_cell_std=105
volume_cell=165.535
volume_atom=16.5535
volume_cell_orig=168.988
volume_atom_orig=16.8988
pressure=0
stress_tensor=-0.1,0,0,0,-0.29,0.18,0,0.18,-0.1
pressure_residual=-0.17
Pulay_stress=0
geometry=7.517619,7.517619,8.277561,74.61594,74.61594,21.5622
geometry_orig=2.880428,28.80428,18.88823,7.589089,57.74116,60
energy_cell=-44.3065
energy_atom=-4.43065
energy_cutoff=349.8
delta_electronic_energy_convergence=9.29005e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=15,15,5
kpoints=15,15,5
enthalpy_cell=-44.3065
enthalpy_atom=-4.43065
eentropy_cell=0.00147772
eentropy_atom=0.000147772
enthalpy_formation_cell=0.106014
enthalpy_formation_atom=0.0106014
entropic_temperature=-177.486
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0
stoich=0.5000 0.5000
calculation_time=55491.9
calculation_memory=2308.21
calculation_cores=4
nbondxx=2.7758,2.8279,2.8002
sg=Cm #8,Cm #8,Cm #8
sg2=Cm #8,Cm #8,Cm #8
spacegroup_orig=8
spacegroup_relax=8
forces=0,-0.017425,0.019137;0,0.000693,0.002014;0,0.017534,-0.010381;0,-0.001064,-0.032624;0,0.007282,0.000994;0,0.018408,0.01722;0,-0.035343,-0.006199;0,-0.019542,-0.006018;0,0.022095,-0.012573;0,0.007362,0.028428
positions_cartesian=0,14.72773,0.06199;0,10.38738,5.61408;0,12.05967,0.82795;0,9.32679,1.65302;0,4.94498,7.16763;0,3.87677,3.24281;0,7.63728,6.30255;0,1.11974,3.97073;0,13.14749,4.79159;0,6.57432,2.48058
positions_fractional=0.99680584,0.99680584,0.0023150568;0.59837647,0.59837647,0.70054491;0.80162281,0.80162281,0.099409656;0.60093653,0.60093653,0.20394456;0.20040184,0.20040184,0.89748712;0.20176404,0.20176404,0.40543751;0.39909004,0.39909004,0.78794685;0.0012671635,0.0012671635,0.49779158;0.80085956,0.80085956,0.59632341;0.3988757,0.3988757,0.30879934
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=2.6716,1.7106,2.6716,171.53,109.47,74.913
reciprocal_volume_cell_orig=1.46786
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=2.2773,2.2773,0.78835,93.003,93.003,157.63
reciprocal_volume_cell=1.49848
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=AB_mC20_8_5a_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
aflow_prototype_params_values_orig=14.9671,0.192449,0.544334,105.793,-5.55112e-16,5.55112e-17,0.4,0.7,0.2,0.1,0.4,0.2,0.8,0.9,0.8,0.4,0.6,0.8,-2.22045e-16,0.5,0.2,0.6,0.6,0.3
aflow_prototype_label_relax=AB_mC20_8_5a_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
aflow_prototype_params_values_relax=14.7699,0.190421,0.560437,74.3325,0.00319416,0.997685,0.401624,0.299455,0.198377,0.90059,0.399063,0.796055,0.799598,0.102513,0.798236,0.594562,0.60091,0.212053,0.998733,0.502208,0.19914,0.403677,0.601124,0.691201
ael_stiffness_tensor=
ael_compliance_tensor=
files=AgPt.f1958.cif,AgPt.f1958_corner.cif,AgPt.f1958_sconv.cif,AgPt.f1958_sconv_corner.cif,AgPt.f1958_sprim.cif,AgPt.f1958_sprim_corner.cif,AgPt.f1958_structure_relax.json,AgPt.f1958_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_14:30:24_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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