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/ORCC/Ba1F4Ni1_ICSD_410708
auid=aflow:1cf802422e592c4e
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=Ba2F8Ni2
prototype=Ba1F4Ni1_ICSD_410708
nspecies=3
natoms=12
natoms_orig=12
composition=2,8,2
density=4.90742
density_orig=5.23498
scintillation_attenuation_length=2.33699
stoichiometry=0.16666667,0.66666667,0.16666667
species=Ba,F,Ni
species_pp=Ba_sv,F,Ni_pv
dft_type=PAW_PBE
species_pp_version=Ba_sv:PAW_PBE:06Sep2000,F:PAW_PBE:08Apr2002,Ni_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=10,7,16
species_pp_AUID=062068333d4e7e80,675e493e51b0f2f2,ead949d4e6fa93d1
ldau_type=2
ldau_l=0,0,2
ldau_u=0,0,5.1
ldau_j=0,0,0
ldau_TLUJ=2;0,0,2;0,0,5.1;0,0,0
valence_cell_iupac=20
valence_cell_std=80
volume_cell=184.084
volume_atom=15.3404
volume_cell_orig=172.566
volume_atom_orig=14.3805
pressure=0
stress_tensor=-3.32,0,0,0,-4.22,0,0,0,-3.07
pressure_residual=-3.54
Pulay_stress=0
geometry=7.711504,7.711504,5.8951034,90,90,148.32462
geometry_orig=7.5061397,7.5061397,5.781,90,90,148.0075
Egap=4.0367
Egap_fit=6.35447
Egap_type=insulator-indirect_spin-polarized
energy_cell=-60.8692
energy_atom=-5.07244
energy_cutoff=560
delta_electronic_energy_convergence=5.30126e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=9,9,6
kpoints_static=11,11,7
kpoints_bands_path=\Gamma-X,X-S,S-R,R-A,A-Z,Z-\Gamma,\Gamma-Y,Y-X_1,X_1-A_1,A_1-T,T-Y,Z-T
kpoints_bands_nkpts=20
kpoints=9,9,6;11,11,7;\Gamma-X,X-S,S-R,R-A,A-Z,Z-\Gamma,\Gamma-Y,Y-X_1,X_1-A_1,A_1-T,T-Y,Z-T;20
enthalpy_cell=-60.8692
enthalpy_atom=-5.07244
eentropy_cell=0.00244856
eentropy_atom=0.000204047
PV_cell=0
PV_atom=0
spin_cell=4.00049
spin_atom=0.333374
spinD=0.001,0.001,0.047,0.047,0.032,0.032,0.033,0.033,0.048,0.048,1.815,1.815
spinF=0
stoich=0.1667 0.6667 0.1667
calculation_time=28471.3
calculation_memory=4765.69
calculation_cores=16
nbondxx=4.2091,2.6503,3.5463,2.6244,1.9783,3.9108
sg=Cmc2_{1} #36,Cmc2_{1} #36,Cmc2_{1} #36
sg2=Cmc2_{1} #36,Cmc2_{1} #36,Cmc2_{1} #36
spacegroup_orig=36
spacegroup_relax=36
forces=0,-0.003528,0.008144;0,0.003528,0.008144;0,0.018133,0.011723;0,-0.018133,0.011723;0,0.011297,0.006447;0,-0.011297,0.006447;0,-0.026419,0.005338;0,0.026419,0.005338;0,-0.000978,0.002489;0,0.000978,0.002489;0,-0.018247,-0.034141;0,0.018247,-0.034141
positions_cartesian=2.10457,5.23137,0.24164;2.10457,-5.23137,3.18919;2.10457,0.40699,4.01616;2.10457,-0.40699,1.06861;2.10457,2.92711,4.74868;2.10457,-2.92711,1.80113;2.10457,2.45129,1.60009;2.10457,-2.45129,4.54764;2.10457,-6.2307,5.84049;2.10457,6.2307,2.89293;2.10457,1.28515,0.00205;2.10457,-1.28515,2.9496
positions_fractional=0.14742284,0.85257716,0.040989802;0.85257716,0.14742284,0.5409898;0.47257046,0.52742954,0.6812705;0.52742954,0.47257046,0.1812705;0.30272262,0.69727738,0.80552913;0.69727738,0.30272262,0.30552913;0.3347915,0.6652085,0.27142716;0.6652085,0.3347915,0.77142716;0.91992844,0.080071561,0.99073513;0.080071561,0.91992844,0.49073513;0.41338528,0.58661472,0.00034828287;0.58661472,0.41338528,0.50034828
Bravais_lattice_orig=ORCC
lattice_variation_orig=ORCC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oS24
Bravais_lattice_relax=ORCC
lattice_variation_relax=ORCC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oS24
crystal_family_orig=orthorhombic
crystal_system_orig=orthorhombic
crystal_class_orig=orthorhombic-pyramidal
point_group_Hermann_Mauguin_orig=mm2
point_group_Schoenflies_orig=C_2v
point_group_orbifold_orig=*22
point_group_type_orig=polar
point_group_order_orig=4
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=ORCC
Bravais_lattice_lattice_variation_type_orig=ORCC
Bravais_lattice_lattice_system_orig=orthorhombic
Bravais_superlattice_lattice_type_orig=ORCC
Bravais_superlattice_lattice_variation_type_orig=ORCC
Bravais_superlattice_lattice_system_orig=orthorhombic
Pearson_symbol_superlattice_orig=oS24
reciprocal_geometry_orig=1.5799544,1.5799544,1.0868682,90,90,31.992496
reciprocal_volume_cell_orig=1.43742
reciprocal_lattice_type_orig=ORCC
reciprocal_lattice_variation_type_orig=ORCC
Wyckoff_letters_orig=a;a,a,a,a;a
Wyckoff_multiplicities_orig=4;4,4,4,4;4
Wyckoff_site_symmetries_orig=m..;m..,m..,m..,m..;m..
crystal_family=orthorhombic
crystal_system=orthorhombic
crystal_class=orthorhombic-pyramidal
point_group_Hermann_Mauguin=mm2
point_group_Schoenflies=C_2v
point_group_orbifold=*22
point_group_type=polar
point_group_order=4
point_group_structure=dihedral
Bravais_lattice_lattice_type=ORCC
Bravais_lattice_lattice_variation_type=ORCC
Bravais_lattice_lattice_system=orthorhombic
Bravais_superlattice_lattice_type=ORCC
Bravais_superlattice_lattice_variation_type=ORCC
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oS24
reciprocal_geometry=1.5516503,1.5516503,1.0658312,90,90,31.675375
reciprocal_volume_cell=1.34748
reciprocal_lattice_type=ORCC
reciprocal_lattice_variation_type=ORCC
Wyckoff_letters=a;a,a,a,a;a
Wyckoff_multiplicities=4;4,4,4,4;4
Wyckoff_site_symmetries=m..;m..,m..,m..,m..;m..
aflow_prototype_label_orig=AB4C_oC24_36_a_4a_a
aflow_prototype_params_list_orig=a,b/a,c/a,y1,z1,y2,z2,y3,z3,y4,z4,y5,z5,y6,z6
aflow_prototype_params_values_orig=4.137,3.4882765,1.3973894,0.1458,0.037,0.4745,0.6884,0.3028,0.7993,0.3327,0.2701,0.9185,0.9945,0.4124,0.001
aflow_prototype_label_relax=AB4C_oC24_36_a_4a_a
aflow_prototype_params_list_relax=a,b/a,c/a,y1,z1,y2,z2,y3,z3,y4,z4,y5,z5,y6,z6
aflow_prototype_params_values_relax=4.2091,3.5251004,1.4005607,0.85257716,0.040989802,0.52742954,0.6812705,0.69727738,0.80552913,0.6652085,0.27142716,0.080071561,0.99073513,0.58661472,0.00034828287
bader_net_charges=1.7290,1.7290,-0.7689,-0.7689,-0.7909,-0.7911,-0.7889,-0.7889,-0.7875,-0.7873,1.4071,1.4072
bader_atomic_volumes=24.2595,24.2589,13.6976,13.7047,14.4277,14.4310,14.6904,14.6845,15.6511,15.6491,9.3139,9.3159
files=AECCAR0.static.xz,AECCAR2.static.xz,Ba1F4Ni1_ICSD_410708.cif,Ba1F4Ni1_ICSD_410708_Bader_10_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_10_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_10_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_20_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_20_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_20_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_25_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_25_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_25_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_30_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_30_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_30_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_33_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_33_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_33_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_40_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_40_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_40_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_50_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_50_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_50_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_60_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_60_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_60_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_67_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_67_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_67_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_75_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_75_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_75_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_80_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_80_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_80_Ni.jvxl,Ba1F4Ni1_ICSD_410708_Bader_90_Ba.jvxl,Ba1F4Ni1_ICSD_410708_Bader_90_F.jvxl,Ba1F4Ni1_ICSD_410708_Bader_90_Ni.jvxl,Ba1F4Ni1_ICSD_410708_abader.out,Ba1F4Ni1_ICSD_410708_banddos.png,Ba1F4Ni1_ICSD_410708_bandsdata.json.xz,Ba1F4Ni1_ICSD_410708_corner.cif,Ba1F4Ni1_ICSD_410708_dos.png,Ba1F4Ni1_ICSD_410708_dos_Ba_1.png,Ba1F4Ni1_ICSD_410708_dos_F_3.png,Ba1F4Ni1_ICSD_410708_dos_F_5.png,Ba1F4Ni1_ICSD_410708_dos_F_7.png,Ba1F4Ni1_ICSD_410708_dos_F_9.png,Ba1F4Ni1_ICSD_410708_dos_Ni_11.png,Ba1F4Ni1_ICSD_410708_dosdata.json.xz,Ba1F4Ni1_ICSD_410708_sconv.cif,Ba1F4Ni1_ICSD_410708_sconv_corner.cif,Ba1F4Ni1_ICSD_410708_sprim.cif,Ba1F4Ni1_ICSD_410708_sprim_corner.cif,Ba1F4Ni1_ICSD_410708_structure_relax.json,Ba1F4Ni1_ICSD_410708_structure_relax1.json,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,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:1cf802422e592c4e.json,aflow:1cf802422e592c4e.out,aflowlib.json,aflowlib.out,bz_Ba1F4Ni1_ICSD_410708.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=aflow30847
catalog=ICSD
aflowlib_version=3.2.11
aflowlib_date=20140825_17:53:13_GMT-4,20140826_02:06:25_GMT-4,20210817_13:08:06_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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