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/CdSn/118
auid=aflow:8187d58857e835cb
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Cd1Sn3
prototype=118
nspecies=2
natoms=4
natoms_orig=4
composition=1,3
density=7.26875
density_orig=7.42957
scintillation_attenuation_length=1.57713
stoichiometry=0.25,0.75
species=Cd,Sn
species_pp=Cd,Sn
dft_type=PAW_PBE
species_pp_version=Cd:PAW_PBE:06Sep2000,Sn:PAW_PBE:08Apr2002
species_pp_ZVAL=12,4
species_pp_AUID=3388a058d6fd344d,37c5d78c5699ee73
valence_cell_iupac=14
valence_cell_std=24
volume_cell=107.024
volume_atom=26.756
volume_cell_orig=104.707
volume_atom_orig=26.1768
pressure=0
stress_tensor=1.42,0,0,0,0.43,0,0,0,-0.34
pressure_residual=0.51
Pulay_stress=0
geometry=3.37403,5.59609,5.668225,90,90,90
geometry_orig=3.332811,5.442457,5.772598,90,90,90
energy_cell=-12.121
energy_atom=-3.03024
energy_cutoff=384.1
delta_electronic_energy_convergence=1.32042e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=17,10,9
kpoints=17,10,9
enthalpy_cell=-12.121
enthalpy_atom=-3.03024
eentropy_cell=0.00025026
eentropy_atom=6.2565e-05
enthalpy_formation_cell=0.170678
enthalpy_formation_atom=0.0426695
entropic_temperature=-880.54
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0
stoich=0.2500 0.7500
calculation_time=1139.54
calculation_memory=784.98
calculation_cores=12
nbondxx=3.374,3.2794,3.2614
sg=Pmm2 #25,Pmm2 #25,Pmm2 #25
sg2=Pmm2 #25,Pmm2 #25,Pmm2 #25
spacegroup_orig=25
spacegroup_relax=25
forces=0,0,-0.005726;0,0,0.011015;0,0,-0.019706;0,0,0.014416
positions_cartesian=0,0,5.65834;1.68701,0,2.84615;1.68701,2.79805,4.7439;0,2.79805,1.86688
positions_fractional=0,0,0.99825518;0.5,0,0.50212393;0.5,0.5,0.83692941;0,0.5,0.32935814
Bravais_lattice_orig=ORC
lattice_variation_orig=ORC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oP4
Bravais_lattice_relax=ORC
lattice_variation_relax=ORC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oP4
crystal_family_orig=orthorhombic
crystal_system_orig=orthorhombic
crystal_class_orig=orthorhombic-pyramidal
point_group_Hermann_Mauguin_orig=mm2
point_group_Schoenflies_orig=C_2v
point_group_orbifold_orig=*22
point_group_type_orig=polar
point_group_order_orig=4
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=ORC
Bravais_lattice_lattice_variation_type_orig=ORC
Bravais_lattice_lattice_system_orig=orthorhombic
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=1.8853,1.1545,1.0885,90,90,90
reciprocal_volume_cell_orig=2.36899
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=a;c,d,b
Wyckoff_multiplicities_orig=1;1,1,1
Wyckoff_site_symmetries_orig=mm2;mm2,mm2,mm2
crystal_family=orthorhombic
crystal_system=orthorhombic
crystal_class=orthorhombic-pyramidal
point_group_Hermann_Mauguin=mm2
point_group_Schoenflies=C_2v
point_group_orbifold=*22
point_group_type=polar
point_group_order=4
point_group_structure=dihedral
Bravais_lattice_lattice_type=ORC
Bravais_lattice_lattice_variation_type=ORC
Bravais_lattice_lattice_system=orthorhombic
Bravais_superlattice_lattice_type=ORC
Bravais_superlattice_lattice_variation_type=ORC
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oP4
reciprocal_geometry=1.8622,1.1228,1.1085,90,90,90
reciprocal_volume_cell=2.31771
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=a;c,d,b
Wyckoff_multiplicities=1;1,1,1
Wyckoff_site_symmetries=mm2;mm2,mm2,mm2
aflow_prototype_label_orig=AB3_oP4_25_a_bcd
aflow_prototype_params_list_orig=a,b/a,c/a,z1,z2,z3,z4
aflow_prototype_params_values_orig=3.3328,1.63301,1.73206,-4.44089e-16,0.666667,0.5,0.166667
aflow_prototype_label_relax=AB3_oP4_25_a_bcd
aflow_prototype_params_list_relax=a,b/a,c/a,z1,z2,z3,z4
aflow_prototype_params_values_relax=3.374,1.6586,1.67996,0.998255,0.329358,0.502124,0.836929
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,CdSn.118.cif,CdSn.118_corner.cif,CdSn.118_sconv.cif,CdSn.118_sconv_corner.cif,CdSn.118_sprim.cif,CdSn.118_sprim_corner.cif,CdSn.118_structure_relax.json,CdSn.118_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
aflow_version=aflow30669
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200424_20:13:02_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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