AFLOW REST-API V1.0

AFLOW REST-API V1.0 Frisco Rose - Richard Taylor - Ohad Levy - Cormac Toher - Marco Buongiorno Nardelli - Stefano Curtarolo - 2024 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/ICSD_WEB/HEX/Hf1Pt3_ICSD_638782
auid=aflow:83699213970d94a3
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=Hf4Pt12
prototype=Hf1Pt3_ICSD_638782
nspecies=2
natoms=16
natoms_orig=16
composition=4,12
density=19.7583
density_orig=20.0276
scintillation_attenuation_length=0.391178
stoichiometry=0.25,0.75
species=Hf,Pt
species_pp=Hf_pv,Pt
dft_type=PAW_PBE
species_pp_version=Hf_pv:PAW_PBE:06Sep2000,Pt:PAW_PBE:05Jan2001
species_pp_ZVAL=10,10
species_pp_AUID=15832a2c336c16e0,59081d68fabd053c
ldau_type=2
ldau_l=0,2
ldau_u=0,3
ldau_j=0,0
ldau_TLUJ=2;0,2;0,3;0,0
valence_cell_iupac=88
valence_cell_std=136
volume_cell=256.753
volume_atom=16.0471
volume_cell_orig=253.302
volume_atom_orig=15.8313
pressure=0
stress_tensor=0.86,0,-0,0,0.86,0,-0,0,0.66
pressure_residual=0.79
Pulay_stress=0
geometry=5.6559777,5.6559537,9.2677135,90,90,120.00014
geometry_orig=5.636,5.636,9.208,90,90,120
Egap=0
Egap_fit=0
Egap_type=metal
energy_cell=-100.394
energy_atom=-6.27462
energy_cutoff=322.4
delta_electronic_energy_convergence=5.59302e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=10,10,5
kpoints_static=11,11,6
kpoints_bands_path=\Gamma-M,M-K,K-\Gamma,\Gamma-A,A-L,L-H,H-A,L-M,K-H
kpoints_bands_nkpts=20
kpoints=10,10,5;11,11,6;\Gamma-M,M-K,K-\Gamma,\Gamma-A,A-L,L-H,H-A,L-M,K-H;20
enthalpy_cell=-100.394
enthalpy_atom=-6.27462
eentropy_cell=-0.0014819
eentropy_atom=-9.26187e-05
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
spinF=0
stoich=0.25 0.75
calculation_time=6991.01
calculation_memory=1189.48
calculation_cores=16
nbondxx=4.0038,2.828,2.7905
sg=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
sg2=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
spacegroup_orig=194
spacegroup_relax=194
forces=0,-0,0;0,-0,-0;-0.000932,-0.000538,0;0.000932,0.000538,-0;-0,-0,0;-0,-0,0;-0,0,0;0,0,0;-0,-0,0;0,0,0;-0.00671,-0.003874,0;0.007111,-0.004192,-0;-7.5e-05,0.008254,0;0.00671,0.003874,-0;-0.007111,0.004192,0;7.5e-05,-0.008254,-0
positions_cartesian=0,-0,0;0,0,4.63386;2.82812,-1.63267,2.31693;2.82784,1.63265,6.95079;1.41398,2.4491,-0;2.82798,-1e-05,-0;1.41399,-2.44911,-0;1.41398,2.4491,4.63386;2.82798,-1e-05,4.63386;1.41399,-2.44911,4.63386;1.43273,0.82719,2.31693;4.22325,0.82721,2.31693;2.82801,3.24384,2.31693;4.22323,-0.8272,6.95079;1.4327,-0.82723,6.95079;2.82794,-3.24385,6.95079
positions_fractional=0,-0,0;-0,0,0.5;0.66668271,0.33336541,0.25;0.33331729,0.66663459,0.75;-0,0.5,-0;0.5,0.5,-0;0.5,-0,0;-0,0.5,0.5;0.5,0.5,0.5;0.5,0,0.5;0.16887555,0.33775111,0.25;0.66225049,0.83113294,0.25;0.16888245,0.83113294,0.25;0.83112445,0.66224889,0.75;0.33774951,0.16886706,0.75;0.83111755,0.16886706,0.75
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP16
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP16
crystal_family_orig=hexagonal
crystal_system_orig=hexagonal
crystal_class_orig=dihexagonal-dipyramidal
point_group_Hermann_Mauguin_orig=6/mmm
point_group_Schoenflies_orig=D_6h
point_group_orbifold_orig=*622
point_group_type_orig=centrosymmetric
point_group_order_orig=24
point_group_structure_orig=2_x_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=hP4
reciprocal_geometry_orig=1.2872955,1.2872955,0.68236157,90,90,60
reciprocal_volume_cell_orig=0.979268
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=a,c;g,h
Wyckoff_multiplicities_orig=2,2;6,6
Wyckoff_site_symmetries_orig=-3m.,-6m2;.2/m.,mm2
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=dihexagonal-dipyramidal
point_group_Hermann_Mauguin=6/mmm
point_group_Schoenflies=D_6h
point_group_orbifold=*622
point_group_type=centrosymmetric
point_group_order=24
point_group_structure=2_x_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=hP16
reciprocal_geometry=1.2827504,1.2827559,0.67796499,90,90,59.99986
reciprocal_volume_cell=0.966103
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=a,c;g,h
Wyckoff_multiplicities=2,2;6,6
Wyckoff_site_symmetries=-3m.,-6m2;.2/m.,mm2
aflow_prototype_label_orig=AB3_hP16_194_ac_gh
aflow_prototype_params_list_orig=a,c/a,x4
aflow_prototype_params_values_orig=5.636,1.6337828,0.8333
aflow_prototype_label_relax=AB3_hP16_194_ac_gh
aflow_prototype_params_list_relax=a,c/a,x4
aflow_prototype_params_values_relax=5.656,1.6385608,0.83112445
bader_net_charges=1.8614,1.8614,1.8527,1.8527,-0.6024,-0.6611,-0.5568,-0.6024,-0.6611,-0.5568,-0.6307,-0.6210,-0.6421,-0.6307,-0.6210,-0.6421
bader_atomic_volumes=11.9726,11.9726,11.9949,11.9949,17.3022,17.5780,17.1406,17.3022,17.5780,17.1406,17.4540,17.4066,17.5278,17.4540,17.4066,17.5278
files=AECCAR0.static.xz,AECCAR2.static.xz,CHGCAR.static.xz,CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,DOSCAR.static.xz,EIGENVAL.bands.xz,Hf1Pt3_ICSD_638782.cif,Hf1Pt3_ICSD_638782_Bader_10_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_10_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_20_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_20_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_25_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_25_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_30_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_30_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_33_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_33_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_40_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_40_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_50_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_50_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_60_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_60_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_67_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_67_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_75_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_75_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_80_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_80_Pt.jvxl,Hf1Pt3_ICSD_638782_Bader_90_Hf.jvxl,Hf1Pt3_ICSD_638782_Bader_90_Pt.jvxl,Hf1Pt3_ICSD_638782_abader.out,Hf1Pt3_ICSD_638782_banddos.png,Hf1Pt3_ICSD_638782_bandsdata.json.xz,Hf1Pt3_ICSD_638782_corner.cif,Hf1Pt3_ICSD_638782_dos.png,Hf1Pt3_ICSD_638782_dos_Hf_1.png,Hf1Pt3_ICSD_638782_dos_Hf_3.png,Hf1Pt3_ICSD_638782_dos_Pt_11.png,Hf1Pt3_ICSD_638782_dos_Pt_5.png,Hf1Pt3_ICSD_638782_dosdata.json.xz,Hf1Pt3_ICSD_638782_sconv.cif,Hf1Pt3_ICSD_638782_sconv_corner.cif,Hf1Pt3_ICSD_638782_sprim.cif,Hf1Pt3_ICSD_638782_sprim_corner.cif,Hf1Pt3_ICSD_638782_structure_relax.json,Hf1Pt3_ICSD_638782_structure_relax1.json,INCAR.bands,KPOINTS.bands,KPOINTS.relax,KPOINTS.static,OUTCAR.static.xz,POSCAR.bands,aflow.agroup.bands.json.xz,aflow.agroup.bands.out.xz,aflow.agroup.orig.json.xz,aflow.agroup.orig.out.xz,aflow.agroup.relax.json.xz,aflow.agroup.relax.out.xz,aflow.fgroup.bands.json.xz,aflow.fgroup.bands.out.xz,aflow.fgroup.orig.json.xz,aflow.fgroup.orig.out.xz,aflow.fgroup.relax.json.xz,aflow.fgroup.relax.out.xz,aflow.iatoms.bands.json.xz,aflow.iatoms.bands.out.xz,aflow.iatoms.orig.json.xz,aflow.iatoms.orig.out.xz,aflow.iatoms.relax.json.xz,aflow.iatoms.relax.out.xz,aflow.pgroup.bands.json.xz,aflow.pgroup.bands.out.xz,aflow.pgroup.orig.json.xz,aflow.pgroup.orig.out.xz,aflow.pgroup.relax.json.xz,aflow.pgroup.relax.out.xz,aflow.pgroup_xtal.bands.json.xz,aflow.pgroup_xtal.bands.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.bands.json.xz,aflow.pgroupk.bands.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.bands.json.xz,aflow.pgroupk_xtal.bands.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:83699213970d94a3.json,aflow:83699213970d94a3.out,aflowlib.json,aflowlib.out,bz_Hf1Pt3_ICSD_638782.png,edata.bands.json,edata.bands.out,edata.orig.json,edata.orig.out,edata.relax.json,edata.relax.out,index.php
node_CPU_Model=AMD_Opteron(tm)_Processor_6378___
node_CPU_Cores=64
node_CPU_MHz=1400
node_RAM_GB=253
aflow_version=aflow30910
catalog=ICSD
aflowlib_version=3.2.11
aflowlib_date=20141113_21:32:51_GMT-5,20141113_23:34:25_GMT-5,20210816_16:17:22_GMT-4
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,ldau_type,ldau_l,ldau_u,ldau_j,ldau_TLUJ,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,Egap,Egap_fit,Egap_type,energy_cell,energy_atom,energy_cutoff,delta_electronic_energy_convergence,delta_electronic_energy_threshold,kpoints_relax,kpoints_static,kpoints_bands_path,kpoints_bands_nkpts,kpoints,enthalpy_cell,enthalpy_atom,eentropy_cell,eentropy_atom,PV_cell,PV_atom,spin_cell,spin_atom,spinD,spinF,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,bader_net_charges,bader_atomic_volumes,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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