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/ICSD_WEB/FCC/F6Hg2Ni2O1_ICSD_27329
auid=aflow:9aafb282b4f515eb
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=F12Hg4Ni4O2
prototype=F6Hg2Ni2O1_ICSD_27329
nspecies=4
natoms=22
natoms_orig=22
composition=12,4,4,2
density=7.40622
density_orig=7.82412
scintillation_attenuation_length=1.15133
stoichiometry=0.54545455,0.18181818,0.18181818,0.090909091
species=F,Hg,Ni,O
species_pp=F,Hg,Ni_pv,O
dft_type=PAW_PBE
species_pp_version=F:PAW_PBE:08Apr2002,Hg:PAW_PBE:06Sep2000,Ni_pv:PAW_PBE:06Sep2000,O:PAW_PBE:08Apr2002
species_pp_ZVAL=7,12,16,6
species_pp_AUID=675e493e51b0f2f2,96247dcf8cda9590,ead949d4e6fa93d1,85ded82734544fa9
ldau_type=2
ldau_l=0,0,2,0
ldau_u=0,0,5.1,0
ldau_j=0,0,0,0
ldau_TLUJ=2;0,0,2,0;0,0,5.1,0;0,0,0,0
valence_cell_iupac=48
valence_cell_std=184
volume_cell=290.821
volume_atom=13.2191
volume_cell_orig=275.288
volume_atom_orig=12.5131
pressure=0
stress_tensor=0.32,0,0,0,0.32,0,0,0,0.32
pressure_residual=0.32
Pulay_stress=0
geometry=7.4367021,7.4367021,7.4367021,60,60,60
geometry_orig=7.3018682,7.3018682,7.3018682,60,60,60
Egap=0.8455
Egap_fit=2.05273
Egap_type=insulator-direct_spin-polarized
energy_cell=-81.8004
energy_atom=-3.7182
energy_cutoff=560
delta_electronic_energy_convergence=3.34465e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=8,8,8
kpoints_static=8,8,8
kpoints_bands_path=\Gamma-X,X-W,W-K,K-\Gamma,\Gamma-L,L-U,U-W,W-L,L-K,U-X
kpoints_bands_nkpts=20
kpoints=8,8,8;8,8,8;\Gamma-X,X-W,W-K,K-\Gamma,\Gamma-L,L-U,U-W,W-L,L-K,U-X;20
enthalpy_cell=-81.8004
enthalpy_atom=-3.7182
eentropy_cell=0.00384131
eentropy_atom=0.000174605
PV_cell=0
PV_atom=0
spin_cell=8.00196
spin_atom=0.363725
spinD=0.057,0.057,0.056,0.056,0.056,0.055,0.056,0.056,0.057,0.057,0.056,0.055,-0.001,-0.001,-0.001,-0.001,1.816,1.816,1.816,1.816,-0.002,-0.002
spinF=0
stoich=0.5455 0.1818 0.1818 0.09091
calculation_time=23603.1
calculation_memory=9634.96
calculation_cores=32
nbondxx=2.7394,2.6288,2.0126,3.1731,3.7184,3.7184,2.277,3.7184,4.3602,4.554
sg=Fd-3m #227,Fd-3m #227,Fd-3m #227
sg2=Fd-3m #227,Fd-3m #227,Fd-3m #227
spacegroup_orig=227
spacegroup_relax=227
forces=-0.009101,-0,-0;0.009101,-0,-0;-0,-0.009101,-0;-0,0.009101,-0;-0,-0,-0.009101;-0,-0,0.009101;0,-0.009101,0;0,0.009101,0;-0.009101,0,0;0.009101,0,0;0,0,0.009101;0,0,-0.009101;0,0,0;-0,0,0;0,-0,-0;0,-0,-0;0,-0,0;-0,-0,0;-0,0,0;-0,0,0;0,0,0;-0,-0,-0
positions_cartesian=3.4001,6.57318,6.57318;9.74625,6.57318,6.57318;6.57318,3.4001,6.57318;6.57318,9.74625,6.57318;6.57318,6.57318,3.4001;6.57318,6.57318,9.74625;3.94391,0.77083,3.94391;3.94391,7.11698,3.94391;0.77083,3.94391,3.94391;7.11698,3.94391,3.94391;3.94391,3.94391,7.11698;3.94391,3.94391,0.77083;5.25854,5.25854,5.25854;2.62927,2.62927,5.25854;2.62927,5.25854,2.62927;5.25854,2.62927,2.62927;0,0,0;2.62927,2.62927,0;2.62927,-0,2.62927;-0,2.62927,2.62927;3.94391,3.94391,3.94391;6.57318,6.57318,6.57318
positions_fractional=0.92670681,0.32329319,0.32329319;0.32329319,0.92670681,0.92670681;0.32329319,0.92670681,0.32329319;0.92670681,0.32329319,0.92670681;0.32329319,0.32329319,0.92670681;0.92670681,0.92670681,0.32329319;0.073293193,0.67670681,0.073293193;0.67670681,0.073293193,0.67670681;0.67670681,0.073293193,0.073293193;0.073293193,0.67670681,0.67670681;0.67670681,0.67670681,0.073293193;0.073293193,0.073293193,0.67670681;0.5,0.5,0.5;0.5,0.5,0;0.5,-0,0.5;-0,0.5,0.5;0,0,0;-0,-0,0.5;0,0.5,-0;0.5,-0,-0;0.375,0.375,0.375;0.625,0.625,0.625
Bravais_lattice_orig=FCC
lattice_variation_orig=FCC
lattice_system_orig=cubic
Pearson_symbol_orig=cF88
Bravais_lattice_relax=FCC
lattice_variation_relax=FCC
lattice_system_relax=cubic
Pearson_symbol_relax=cF88
crystal_family_orig=cubic
crystal_system_orig=cubic
crystal_class_orig=hexoctahedral
point_group_Hermann_Mauguin_orig=m-3m
point_group_Schoenflies_orig=O_h
point_group_orbifold_orig=*432
point_group_type_orig=centrosymmetric
point_group_order_orig=48
point_group_structure_orig=2_x_symmetric
Bravais_lattice_lattice_type_orig=FCC
Bravais_lattice_lattice_variation_type_orig=FCC
Bravais_lattice_lattice_system_orig=cubic
Bravais_superlattice_lattice_type_orig=FCC
Bravais_superlattice_lattice_variation_type_orig=FCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cF88
reciprocal_geometry_orig=1.0538808,1.0538808,1.0538808,109.47122,109.47122,109.47122
reciprocal_volume_cell_orig=0.901058
reciprocal_lattice_type_orig=BCC
reciprocal_lattice_variation_type_orig=BCC
Wyckoff_letters_orig=f;c;d;a
Wyckoff_multiplicities_orig=48;16;16;8
Wyckoff_site_symmetries_orig=2.mm;.-3m;.-3m;-43m
crystal_family=cubic
crystal_system=cubic
crystal_class=hexoctahedral
point_group_Hermann_Mauguin=m-3m
point_group_Schoenflies=O_h
point_group_orbifold=*432
point_group_type=centrosymmetric
point_group_order=48
point_group_structure=2_x_symmetric
Bravais_lattice_lattice_type=FCC
Bravais_lattice_lattice_variation_type=FCC
Bravais_lattice_lattice_system=cubic
Bravais_superlattice_lattice_type=FCC
Bravais_superlattice_lattice_variation_type=FCC
Bravais_superlattice_lattice_system=cubic
Pearson_symbol_superlattice=cF88
reciprocal_geometry=1.0347731,1.0347731,1.0347731,109.47122,109.47122,109.47122
reciprocal_volume_cell=0.85293
reciprocal_lattice_type=BCC
reciprocal_lattice_variation_type=BCC
Wyckoff_letters=f;c;d;a
Wyckoff_multiplicities=48;16;16;8
Wyckoff_site_symmetries=2.mm;.-3m;.-3m;-43m
aflow_prototype_label_orig=A6B2C2D_cF88_227_f_c_d_a
aflow_prototype_params_list_orig=a,x4
aflow_prototype_params_values_orig=10.3264,0.4335
aflow_prototype_label_relax=A6B2C2D_cF88_227_f_c_d_a
aflow_prototype_params_list_relax=a,x4
aflow_prototype_params_values_relax=10.5171,0.82329319
bader_net_charges=-0.7136,-0.7114,-0.7136,-0.7113,-0.7113,-0.7136,-0.7113,-0.7136,-0.7113,-0.7136,-0.7113,-0.7136,1.1265,1.1164,1.1265,1.1265,1.4223,1.4160,1.4223,1.4223,-0.8145,-0.8145
bader_atomic_volumes=12.5077,12.4682,12.5077,12.4638,12.4638,12.5077,12.4662,12.5077,12.4658,12.5077,12.4638,12.5077,19.3326,19.5201,19.3326,19.3326,9.1224,9.2867,9.1224,9.1224,13.4057,13.4057
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,F6Hg2Ni2O1_ICSD_27329.cif,F6Hg2Ni2O1_ICSD_27329_Bader_10_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_10_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_10_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_10_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_20_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_20_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_20_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_20_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_25_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_25_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_25_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_25_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_30_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_30_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_30_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_30_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_33_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_33_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_33_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_33_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_40_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_40_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_40_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_40_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_50_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_50_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_50_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_50_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_60_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_60_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_60_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_60_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_67_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_67_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_67_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_67_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_75_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_75_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_75_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_75_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_80_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_80_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_80_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_80_O.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_90_F.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_90_Hg.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_90_Ni.jvxl,F6Hg2Ni2O1_ICSD_27329_Bader_90_O.jvxl,F6Hg2Ni2O1_ICSD_27329_abader.out,F6Hg2Ni2O1_ICSD_27329_banddos.png,F6Hg2Ni2O1_ICSD_27329_bandsdata.json.xz,F6Hg2Ni2O1_ICSD_27329_corner.cif,F6Hg2Ni2O1_ICSD_27329_dos.png,F6Hg2Ni2O1_ICSD_27329_dos_F_1.png,F6Hg2Ni2O1_ICSD_27329_dos_Hg_13.png,F6Hg2Ni2O1_ICSD_27329_dos_Ni_17.png,F6Hg2Ni2O1_ICSD_27329_dos_O_21.png,F6Hg2Ni2O1_ICSD_27329_dosdata.json.xz,F6Hg2Ni2O1_ICSD_27329_sconv.cif,F6Hg2Ni2O1_ICSD_27329_sconv_corner.cif,F6Hg2Ni2O1_ICSD_27329_sprim.cif,F6Hg2Ni2O1_ICSD_27329_sprim_corner.cif,F6Hg2Ni2O1_ICSD_27329_structure_relax.json,F6Hg2Ni2O1_ICSD_27329_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:9aafb282b4f515eb.json,aflow:9aafb282b4f515eb.out,aflowlib.json,aflowlib.out,bz_F6Hg2Ni2O1_ICSD_27329.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_6274___
node_CPU_Cores=64
node_CPU_MHz=1400
node_RAM_GB=253
aflow_version=aflow30977
catalog=ICSD
aflowlib_version=3.2.11
aflowlib_date=20150115_06:30:36_GMT-5,20150115_13:12:10_GMT-5,20210831_23:07:59_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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