AFLOW REST-API V1.0

AFLOW REST-API V1.0 Frisco Rose - Richard Taylor - Ohad Levy - Cormac Toher - Marco Buongiorno Nardelli - Hagen Eckert - Stefano Curtarolo - 2026 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=[5.655978, 5.655954, 9.267713, 90, 90, 120.0001]
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
calculation_time=6991.01
calculation_memory=1189.48
calculation_cores=16
nbondxx=[4.00379463, 2.82796771, 2.79047866]
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=[1.287295, 1.287295, 0.6823616, 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=[1.28275, 1.282756, 0.677965, 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, -0.621, -0.6421, -0.6307, -0.621, -0.6421]
bader_atomic_volumes=[11.97, 11.97, 11.99, 11.99, 17.3, 17.58, 17.14, 17.3, 17.58, 17.14, 17.45, 17.41, 17.53, 17.45, 17.41, 17.53]
files=

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']
aapi=1.1
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', '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', 'aapi', 'keywords']

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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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