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/CSn/657.AB
auid=aflow:a69f3e14b71de5bf
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=C2Sn1
prototype=657.AB
nspecies=2
natoms=3
natoms_orig=3
composition=2,1
density=4.36917
density_orig=6.11633
scintillation_attenuation_length=2.62528
stoichiometry=0.666666667,0.333333333
species=C,Sn
species_pp=C,Sn
dft_type=PAW_PBE
species_pp_version=C:PAW_PBE:08Apr2002,Sn:PAW_PBE:08Apr2002
species_pp_ZVAL=4,4
species_pp_AUID=a720f5418b5ad14f,37c5d78c5699ee73
valence_cell_iupac=12
valence_cell_std=12
volume_cell=54.2389
volume_atom=18.0796
volume_cell_orig=38.7453
volume_atom_orig=12.9151
pressure=0
stress_tensor=0.5,0,0,0,0.36,0,0,0,-0.25
pressure_residual=0.2
Pulay_stress=0
geometry=4.369013,4.369013,4.369013,124.6764,124.663,82.08584
geometry_orig=2.92482,3.248742,4.626451,110.5549,108.4271,90
energy_cell=-18.1913
energy_atom=-6.06378
energy_cutoff=560
delta_electronic_energy_convergence=3.26531e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=16,16,16
kpoints=16,16,16
enthalpy_cell=-18.1913
enthalpy_atom=-6.06378
eentropy_cell=3.912e-05
eentropy_atom=1.304e-05
enthalpy_formation_cell=4.04448
enthalpy_formation_atom=1.34816
entropic_temperature=-24578.8
PV_cell=0
PV_atom=0
spin_cell=-4e-07
spin_atom=-1.33333e-07
spinD=0,0,-0
stoich=0.6667 0.3333
calculation_time=8876
calculation_memory=1517.47
calculation_cores=32
nbondxx=1.272,2.6592,4.0566
sg=Immm #71,Immm #71,I4/mmm #139
sg2=Immm #71,Immm #71,I4/mmm #139
spacegroup_orig=71
spacegroup_relax=139
forces=-0,-0,0.007664;0,0,-0.007664;0,0,0
positions_cartesian=0,0,2.65919;-0,-0,3.93118;0,0,-0
positions_fractional=0.40349637,0.40349637,0;0.59650363,0.59650363,-0;0,0,0
Bravais_lattice_orig=ORCI
lattice_variation_orig=ORCI
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oI6
Bravais_lattice_relax=BCT
lattice_variation_relax=BCT2
lattice_system_relax=tetragonal
Pearson_symbol_relax=tI6
crystal_family_orig=orthorhombic
crystal_system_orig=orthorhombic
crystal_class_orig=orthorhombic-bipyramidal
point_group_Hermann_Mauguin_orig=mmm
point_group_Schoenflies_orig=D_2h
point_group_orbifold_orig=*222
point_group_type_orig=centrosymmetric
point_group_order_orig=8
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=ORCI
Bravais_lattice_lattice_variation_type_orig=ORCI
Bravais_lattice_lattice_system_orig=orthorhombic
Bravais_superlattice_lattice_type_orig=ORCI
Bravais_superlattice_lattice_variation_type_orig=ORCI
Bravais_superlattice_lattice_system_orig=orthorhombic
Pearson_symbol_superlattice_orig=oI6
reciprocal_geometry_orig=2.2822,2.0818,1.5409,68.279,70.27,82.823
reciprocal_volume_cell_orig=6.40207
reciprocal_lattice_type_orig=ORCF
reciprocal_lattice_variation_type_orig=ORCF1
Wyckoff_letters_orig=e;a
Wyckoff_multiplicities_orig=4;2
Wyckoff_site_symmetries_orig=2mm;mmm
crystal_family=tetragonal
crystal_system=tetragonal
crystal_class=ditetragonal-dipyramidal
point_group_Hermann_Mauguin=4/mmm
point_group_Schoenflies=D_4h
point_group_orbifold=*422
point_group_type=centrosymmetric
point_group_order=16
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=BCT
Bravais_lattice_lattice_variation_type=BCT2
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=BCT
Bravais_superlattice_lattice_variation_type=BCT2
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tI6
reciprocal_geometry=1.8185,1.8188,2.1902,52.97,52.982,74.049
reciprocal_volume_cell=4.57329
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT1
Wyckoff_letters=e;a
Wyckoff_multiplicities=4;2
Wyckoff_site_symmetries=4mm;4/mmm
aflow_prototype_label_orig=A2B_oI6_71_e_a
aflow_prototype_params_list_orig=a,b/a,c/a,x2
aflow_prototype_params_values_orig=8.1552,0.358642,0.398359,0.339
aflow_prototype_label_relax=A2B_tI6_139_e_a
aflow_prototype_params_list_relax=a,c/a,z2
aflow_prototype_params_values_relax=4.0566,1.62461,0.403496
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,CSn.657.AB.cif,CSn.657.AB_corner.cif,CSn.657.AB_sconv.cif,CSn.657.AB_sconv_corner.cif,CSn.657.AB_sprim.cif,CSn.657.AB_sprim_corner.cif,CSn.657.AB_structure_relax.json,CSn.657.AB_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
node_CPU_Model=Intel(R)_Xeon(R)_CPU_E5-2698_v3_@_2.30GHz
node_CPU_Cores=32
node_CPU_MHz=1607
node_RAM_GB=126
aflow_version=aflow3.1.203
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_06:19:49_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,node_CPU_Model,node_CPU_Cores,node_CPU_MHz,node_RAM_GB,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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