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/Fe_pvY_sv/137
auid=aflow:10667a88e121d5a8
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Fe2Y4
prototype=137
nspecies=2
natoms=6
natoms_orig=6
composition=2,4
density=5.39839
density_orig=5.15806
scintillation_attenuation_length=2.26237
stoichiometry=0.333333333,0.666666667
species=Fe,Y
species_pp=Fe_pv,Y_sv
dft_type=PAW_PBE
species_pp_version=Fe_pv:PAW_PBE:06Sep2000,Y_sv:PAW_PBE:06Sep2000
species_pp_ZVAL=14,11
species_pp_AUID=15e65f5e50047695,b07bf0a656aa22bc
valence_cell_iupac=24
valence_cell_std=28
volume_cell=143.746
volume_atom=23.9577
volume_cell_orig=150.444
volume_atom_orig=25.074
pressure=0
stress_tensor=7.43,0,0,0,7.01,-1.42,0,-1.42,6.08
pressure_residual=6.84
Pulay_stress=0
geometry=3.342084,6.849311,6.699537,75.59269,90,104.1211
geometry_orig=6.290936,6.290936,12.58187,140.5994,140.5994,30.27264
energy_cell=-42.3346
energy_atom=-7.05577
energy_cutoff=381.2
delta_electronic_energy_convergence=-4.95149e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=16,9,7
kpoints=16,9,7
enthalpy_cell=-42.3346
enthalpy_atom=-7.05577
eentropy_cell=0.00036411
eentropy_atom=6.0685e-05
enthalpy_formation_cell=0.428097
enthalpy_formation_atom=0.0713495
entropic_temperature=-1300.8
PV_cell=0
PV_atom=0
spin_cell=0.0017348
spin_atom=0.000289133
spinD=0,0,0,0,0,0
stoich=0.3333 0.6667
calculation_time=289848
calculation_memory=1681.21
calculation_cores=1
nbondxx=3.3421,2.8598,3.2277
sg=C2/m #12,I4/mmm #139,I4/mmm #139
sg2=C2/m #12,C2/m #12,C2/m #12
spacegroup_orig=12
spacegroup_relax=12
forces=0,-0.022947,-0.005688;0,0.022947,0.005688;0,-0.045889,0.007072;0,-0.010705,-0.003222;0,0.010705,0.003222;0,0.045889,-0.007072
positions_cartesian=0,-1.2215,-7.84138;0,1.12532,-5.45788;-1.67104,-1.24859,-10.16979;-1.67104,-1.19483,-5.51405;-1.67104,1.09865,-7.78521;-1.67104,1.15241,-3.12947
positions_fractional=0.3612622,0.7225244,0.77734065;0.36096002,0.72192004,0.2782149;0.98713933,0.97427867,0.96350923;0.73542089,0.47084178,0.59131317;0.98680133,0.97360266,0.46424238;0.73508289,0.47016578,0.092046323
Bravais_lattice_orig=MCLC
lattice_variation_orig=MCLC1
lattice_system_orig=monoclinic
Pearson_symbol_orig=mS12
Bravais_lattice_relax=MCLC
lattice_variation_relax=MCLC1
lattice_system_relax=monoclinic
Pearson_symbol_relax=mS12
crystal_family_orig=monoclinic
crystal_system_orig=monoclinic
crystal_class_orig=monoclinic-prismatic
point_group_Hermann_Mauguin_orig=2/m
point_group_Schoenflies_orig=C_2h
point_group_orbifold_orig=2*
point_group_type_orig=centrosymmetric
point_group_order_orig=4
point_group_structure_orig=2_x_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=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP2
reciprocal_geometry_orig=2.0983,2.0983,0.83323,70.773,70.773,131.42
reciprocal_volume_cell_orig=1.64879
reciprocal_lattice_type_orig=MCLC
reciprocal_lattice_variation_type_orig=MCLC3
Wyckoff_letters_orig=i;i,i
Wyckoff_multiplicities_orig=4;4,4
Wyckoff_site_symmetries_orig=m;m,m
crystal_family=monoclinic
crystal_system=monoclinic
crystal_class=monoclinic-prismatic
point_group_Hermann_Mauguin=2/m
point_group_Schoenflies=C_2h
point_group_orbifold=2*
point_group_type=centrosymmetric
point_group_order=4
point_group_structure=2_x_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=mS12
reciprocal_geometry=1.9427,0.97869,0.97033,104.87,93.705,75.41
reciprocal_volume_cell=1.72561
reciprocal_lattice_type=MCLC
reciprocal_lattice_variation_type=MCLC3
Wyckoff_letters=a;i
Wyckoff_multiplicities=2;4
Wyckoff_site_symmetries=2/m;m
aflow_prototype_label_orig=AB2_mC12_12_i_2i
aflow_prototype_params_list_orig=a,b/a,c/a,beta,x1,z1,x2,z2,x3,z3
aflow_prototype_params_values_orig=12.1454,0.270497,0.643923,74.6245,0.472222,0.805556,0.861111,0.527778,0.194444,0.861111
aflow_prototype_label_relax=AB2_mC6_12_a_i
aflow_prototype_params_list_relax=a,b/a,c/a,beta,x2,z2
aflow_prototype_params_values_relax=13.265,0.251949,0.968262,165.351,0.00232329,0.376334
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,Fe_pvY_sv.137.cif,Fe_pvY_sv.137_corner.cif,Fe_pvY_sv.137_sconv.cif,Fe_pvY_sv.137_sconv_corner.cif,Fe_pvY_sv.137_sprim.cif,Fe_pvY_sv.137_sprim_corner.cif,Fe_pvY_sv.137_structure_relax.json,Fe_pvY_sv.137_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
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_12:21:15_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,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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