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/Hf_pvO/AB3_oP16_62_c_3c-002.AB
auid=aflow:aeb681e3994ea270
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.5.4.1
compound=Hf4O12
prototype=AB3_oP16_62_c_3c-002.AB
nspecies=2
natoms=16
natoms_orig=16
composition=4,12
density=8.09224
density_orig=8.28623
scintillation_attenuation_length=1.10837
stoichiometry=0.25,0.75
species=Hf,O
species_pp=Hf_pv,O
dft_type=PAW_PBE
species_pp_version=Hf_pv:PAW_PBE:06Sep2000,O:PAW_PBE:08Apr2002
species_pp_ZVAL=10,6
species_pp_AUID=15832a2c336c16e0,85ded82734544fa9
valence_cell_iupac=40
valence_cell_std=88
volume_cell=185.903
volume_atom=11.6189
volume_cell_orig=181.551
volume_atom_orig=11.3469
pressure=0
stress_tensor=-0.41504,0,0,0,1.21702,0,0,0,2.33403
pressure_residual=1.05
Pulay_stress=0
geometry=3.6297225,4.2675456,12.001479,90,90,90
geometry_orig=13.1427,3.5967448,3.840643,90,90,90
energy_cell=-131.831
energy_atom=-8.23942
energy_cutoff=560
delta_electronic_energy_convergence=-8.86928e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=12,11,3
kpoints=12,11,3
enthalpy_cell=-131.831
enthalpy_atom=-8.23942
eentropy_cell=0.00172848
eentropy_atom=0.00010803
enthalpy_formation_cell=-32.8452
enthalpy_formation_atom=-2.05282
entropic_temperature=42362.6
PV_cell=0
PV_atom=0
spin_cell=8.00395
spin_atom=0.500247
spinD=-0.065,-0.064,-0.065,-0.064,0.354,0.353,0.354,0.353,0.898,0.901,0.898,0.901,0.486,0.486,0.486,0.486
stoich=0.25 0.75
calculation_time=9890.6
calculation_memory=0
calculation_cores=1
nbondxx=3.6241,2.0774,2.2326
sg=Pnma #62,Pnma #62,Pnma #62
sg2=Pnma #62,Pnma #62,Pnma #62
spacegroup_orig=62
spacegroup_relax=62
forces=0,0.019889,-0.026305;0,0.019889,0.026305;-0,-0.019889,0.026305;-0,-0.019889,-0.026305;-0,-0.010718,-0.00089;-0,-0.010718,0.00089;0,0.010718,0.00089;0,0.010718,-0.00089;-0,-0.054039,0.000776;-0,-0.054039,-0.000776;0,0.054039,-0.000776;0,0.054039,0.000776;0,0.012493,0.054318;0,0.012493,-0.054318;-0,-0.012493,-0.054318;-0,-0.012493,0.054318
positions_cartesian=2.72229,0.13678,1.56248;0.90743,2.27055,4.43826;0.90743,4.13077,10.439;2.72229,1.99699,7.56322;2.72229,1.75224,5.3061;0.90743,3.88601,0.69464;0.90743,2.51531,6.69538;2.72229,0.38154,11.30684;2.72229,2.27824,1.22213;0.90743,0.14446,4.77861;0.90743,1.98931,10.77935;2.72229,4.12308,7.22287;2.72229,3.19119,3.2595;0.90743,1.05742,2.74124;0.90743,1.07635,8.74197;2.72229,3.21013,9.26024
positions_fractional=0.75,0.032051253,0.13019095;0.25,0.53205125,0.36980905;0.25,0.96794875,0.86980905;0.75,0.46794875,0.63019095;0.75,0.41059567,0.44212075;0.25,0.91059567,0.057879252;0.25,0.58940433,0.55787925;0.75,0.08940433,0.94212075;0.75,0.53385187,0.10183137;0.25,0.033851872,0.39816863;0.25,0.46614813,0.89816863;0.75,0.96614813,0.60183137;0.75,0.74778136,0.27159187;0.25,0.24778136,0.22840813;0.25,0.25221864,0.72840813;0.75,0.75221864,0.77159187
Bravais_lattice_orig=ORC
lattice_variation_orig=ORC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oP16
Bravais_lattice_relax=ORC
lattice_variation_relax=ORC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oP16
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=ORC
Bravais_lattice_lattice_variation_type_orig=ORC
Bravais_lattice_lattice_system_orig=orthorhombic
Bravais_superlattice_lattice_type_orig=ORC
Bravais_superlattice_lattice_variation_type_orig=ORC
Bravais_superlattice_lattice_system_orig=orthorhombic
Pearson_symbol_superlattice_orig=oP16
reciprocal_geometry_orig=0.47807416,1.7469088,1.6359722,90,90,90
reciprocal_volume_cell_orig=1.36629
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=c;c,c,c
Wyckoff_multiplicities_orig=4;4,4,4
Wyckoff_site_symmetries_orig=.m.;.m.,.m.,.m.
crystal_family=orthorhombic
crystal_system=orthorhombic
crystal_class=orthorhombic-bipyramidal
point_group_Hermann_Mauguin=mmm
point_group_Schoenflies=D_2h
point_group_orbifold=*222
point_group_type=centrosymmetric
point_group_order=8
point_group_structure=2_x_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=oP16
reciprocal_geometry=1.7310374,1.4723182,0.52353425,90,90,90
reciprocal_volume_cell=1.3343
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=c;c,c,c
Wyckoff_multiplicities=4;4,4,4
Wyckoff_site_symmetries=.m.;.m.,.m.,.m.
aflow_prototype_label_orig=AB3_oP16_62_c_3c
aflow_prototype_params_list_orig=a,b/a,c/a,x1,z1,x2,z2,x3,z3,x4,z4
aflow_prototype_params_values_orig=13.1427,0.27366523,0.29222306,0.102,0.915,0.437,0.504,0.087,0.479,0.223,0.965
aflow_prototype_label_relax=AB3_oP16_62_c_3c
aflow_prototype_params_list_relax=a,b/a,c/a,x1,z1,x2,z2,x3,z3,x4,z4
aflow_prototype_params_values_relax=12.0015,0.3024372,0.35558055,0.13019095,0.032051253,0.44212075,0.41059567,0.10183137,0.53385187,0.27159187,0.74778136
files=CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,CONTCAR.relax2,Hf_pvO.AB3_oP16_62_c_3c-002.AB.cif,Hf_pvO.AB3_oP16_62_c_3c-002.AB_corner.cif,Hf_pvO.AB3_oP16_62_c_3c-002.AB_sconv.cif,Hf_pvO.AB3_oP16_62_c_3c-002.AB_sconv_corner.cif,Hf_pvO.AB3_oP16_62_c_3c-002.AB_sprim.cif,Hf_pvO.AB3_oP16_62_c_3c-002.AB_sprim_corner.cif,Hf_pvO.AB3_oP16_62_c_3c-002.AB_structure_relax.json,Hf_pvO.AB3_oP16_62_c_3c-002.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=Intel(R)_Xeon(R)_CPU_E5-2699_v4_@_2.20GHz
node_CPU_Cores=88
node_CPU_MHz=2201
node_RAM_GB=126
aflow_version=aflow3.2.6
catalog=LIB2
aflowlib_version=3.2.9
aflowlib_date=20210413_05:47:35_GMT-5,20210413_08:34:17_GMT-5,20210520_12:49:50_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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