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/CdI/ICSD_42216.AB
auid=aflow:d188daaa5f3024a5
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Cd8I16
prototype=ICSD_42216.AB
nspecies=2
natoms=24
natoms_orig=24
composition=8,16
density=5.0725
density_orig=6.61019
scintillation_attenuation_length=2.20703
stoichiometry=0.33333333,0.66666667
species=Cd,I
species_pp=Cd,I
dft_type=PAW_PBE
species_pp_version=Cd:PAW_PBE:06Sep2000,I:PAW_PBE:08Apr2002
species_pp_ZVAL=12,7
species_pp_AUID=3388a058d6fd344d,7e60ff94db40760b
valence_cell_iupac=128
valence_cell_std=208
volume_cell=959.088
volume_atom=39.962
volume_cell_orig=735.981
volume_atom_orig=30.6659
pressure=0
stress_tensor=0.02,0,0,0,0.02,0,0,0,0.03
pressure_residual=0.02
Pulay_stress=0
geometry=4.3210801,4.3210801,59.313573,90.001244,89.998756,120.00249
geometry_orig=4.0391601,4.0391601,52.089923,90,90,120
energy_cell=-45.8105
energy_atom=-1.90877
energy_cutoff=384.1
delta_electronic_energy_convergence=3.33093e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=16,16,1
kpoints=16,16,1
enthalpy_cell=-45.8105
enthalpy_atom=-1.90877
eentropy_cell=0.0178718
eentropy_atom=0.00074466
enthalpy_formation_cell=-14.2831
enthalpy_formation_atom=-0.595128
entropic_temperature=10850
PV_cell=0
PV_atom=0
spin_cell=-8e-07
spin_atom=-3.33333e-08
spinD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
stoich=0.3333 0.6667
calculation_time=429463
calculation_memory=0
calculation_cores=32
nbondxx=4.3209,3.0327,4.2569
sg=P3m1 #156,P3m1 #156,P3m1 #156
sg2=P3m1 #156,P3m1 #156,P3m1 #156
spacegroup_orig=156
spacegroup_relax=156
forces=0,-8e-06,0.000754;0,2e-06,0.000144;0,-8e-06,0.000369;0,3e-06,-0.001598;0,-1.5e-05,0.001143;0,-0,-0.000378;0,-3e-06,5.8e-05;0,-1e-06,-0.000206;0,4.1e-05,-0.000517;0,-1.8e-05,-0.000288;0,-1.4e-05,0;0,7e-06,0.000321;0,4.2e-05,-0.000629;0,-1.9e-05,-0.000249;0,-1.5e-05,0.000513;0,6e-06,0.000838;0,3.9e-05,-0.000989;0,-1.9e-05,-0.000726;0,-1.6e-05,0.000578;0,9e-06,0.00076;0,-1.5e-05,-1.5e-05;0,7e-06,3.7e-05;0,-1.2e-05,1e-06;0,7e-06,8e-05
positions_cartesian=2.16046,-1.24742,1.85459;2.16046,-3.74229,9.26618;2.16046,-1.24756,16.68302;2.16046,-3.74244,24.09528;2.16046,-1.2477,31.51114;2.16046,3.74183,38.92553;-0,-0.00044,46.34089;2.16046,-3.74272,53.74943;2.16046,3.74212,0.12995;2.16046,1.24743,3.57934;2.16046,-1.24749,7.54147;2.16046,1.24733,10.99078;2.16046,3.74198,14.95836;2.16046,1.24729,18.40775;2.16046,-1.24763,22.37035;2.16046,1.24719,25.81967;2.16046,3.74184,29.78668;2.16046,1.24715,33.2361;2.16046,-1.24778,37.20057;2.16046,1.24703,40.6501;2.16046,-1.24785,44.61611;2.16046,1.24697,48.06546;2.16046,-1.24792,52.0248;2.16046,1.2469,55.47407
positions_fractional=0.6666663,0.3333337,0.031267278;0.99999912,8.7546178e-07,0.15622258;0.66666645,0.33333355,0.28126784;0.99999921,7.8894598e-07,0.40623461;0.66666645,0.33333355,0.5312633;7.6733178e-07,0.99999923,0.65626784;-6.1338603e-08,6.1338602e-08,0.78128642;0.99999893,1.0749742e-06,0.90619012;1.182126e-05,0.99998818,0.0021919251;0.33332466,0.66667534,0.060346392;0.66666844,0.33333156,0.12714537;0.3333291,0.6666709,0.1852999;1.2243358e-05,0.99998776,0.25219216;0.33332481,0.66667519,0.31034667;0.66666846,0.33333154,0.37715374;0.33332901,0.66667099,0.4353083;1.1732449e-05,0.99998827,0.50219094;0.33332471,0.66667529,0.56034599;0.66666942,0.33333058,0.62718445;0.33333102,0.66666898,0.6853426;0.6666692,0.3333308,0.75220709;0.33333026,0.66666974,0.81036222;0.66666892,0.33333108,0.87711425;0.33332904,0.66667096,0.93526803
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP24
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP24
crystal_family_orig=hexagonal
crystal_system_orig=trigonal
crystal_class_orig=ditrigonal-pyramidal
point_group_Hermann_Mauguin_orig=3m
point_group_Schoenflies_orig=C_3v
point_group_orbifold_orig=*33
point_group_type_orig=polar
point_group_order_orig=6
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=HEX
Bravais_lattice_lattice_variation_type_orig=HEX
Bravais_lattice_lattice_system_orig=hexagonal
Bravais_superlattice_lattice_type_orig=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP24
reciprocal_geometry_orig=1.7962144,1.7962144,0.1206219,90,90,60
reciprocal_volume_cell_orig=0.337034
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=b,a,b,a,b,a,a,a;a,c,b,c,a,c,b,c,a,c,b,c,b,c,b,c
Wyckoff_multiplicities_orig=1,1,1,1,1,1,1,1;1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
Wyckoff_site_symmetries_orig=3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.;3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.
crystal_family=hexagonal
crystal_system=trigonal
crystal_class=ditrigonal-pyramidal
point_group_Hermann_Mauguin=3m
point_group_Schoenflies=C_3v
point_group_orbifold=*33
point_group_type=polar
point_group_order=6
point_group_structure=dihedral
Bravais_lattice_lattice_type=HEX
Bravais_lattice_lattice_variation_type=HEX
Bravais_lattice_lattice_system=hexagonal
Bravais_superlattice_lattice_type=HEX
Bravais_superlattice_lattice_variation_type=HEX
Bravais_superlattice_lattice_system=hexagonal
Pearson_symbol_superlattice=hP24
reciprocal_geometry=1.6790663,1.6790663,0.10593166,89.999282,90.000718,59.997507
reciprocal_volume_cell=0.258631
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=b,a,b,a,b,a,a,a;a,c,b,c,a,c,b,c,a,c,b,c,b,c,b,c
Wyckoff_multiplicities=1,1,1,1,1,1,1,1;1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
Wyckoff_site_symmetries=3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.;3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.,3m.
aflow_prototype_label_orig=AB2_hP24_156_5a3b_3a5b8c
aflow_prototype_params_list_orig=a,c/a,z1,z2,z3,z4,z5,z6,z7,z8,z9,z10,z11,z12,z13,z14,z15,z16,z17,z18,z19,z20,z21,z22,z23,z24
aflow_prototype_params_values_orig=4.0392,12.896093,0.15625,0.40625,0.65625,0.78125,0.90625,0.25,0.5,4.4408921e-16,0.53125,0.03125,0.28125,0.125,0.375,0.625,0.75,0.875,0.0625,0.1875,0.3125,0.4375,0.5625,0.6875,0.8125,0.9375
aflow_prototype_label_relax=AB2_hP24_156_5a3b_3a5b8c
aflow_prototype_params_list_relax=a,c/a,z1,z2,z3,z4,z5,z6,z7,z8,z9,z10,z11,z12,z13,z14,z15,z16,z17,z18,z19,z20,z21,z22,z23,z24
aflow_prototype_params_values_relax=4.3209,13.72714,0.15622258,0.40623461,0.65626784,0.78128642,0.90619012,0.25219216,0.50219094,0.0021919251,0.5312633,0.031267278,0.28126784,0.12714537,0.37715374,0.62718445,0.75220709,0.87711425,0.060346392,0.1852999,0.31034667,0.4353083,0.56034599,0.6853426,0.81036222,0.93526803
files=CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,CONTCAR.relax2,CdI.ICSD_42216.AB.cif,CdI.ICSD_42216.AB_corner.cif,CdI.ICSD_42216.AB_sconv.cif,CdI.ICSD_42216.AB_sconv_corner.cif,CdI.ICSD_42216.AB_sprim.cif,CdI.ICSD_42216.AB_sprim_corner.cif,CdI.ICSD_42216.AB_structure_relax.json,CdI.ICSD_42216.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_Patterson.orig.json.xz,aflow.pgroupk_Patterson.orig.out.xz,aflow.pgroupk_Patterson.relax.json.xz,aflow.pgroupk_Patterson.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=AMD_Opteron(tm)_Processor_6378___
node_CPU_Cores=64
node_CPU_MHz=1400
node_RAM_GB=253
aflow_version=aflow3.1.224
catalog=LIB2
aflowlib_version=3.2.6
aflowlib_date=20200208_06:07:29_GMT-5,20200213_05:58:02_GMT-5,20210103_18:03:05_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,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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