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/Mn1O1_ICSD_43459
auid=aflow:e085635329681f7d
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=Mn1O1
prototype=Mn1O1_ICSD_43459
nspecies=2
natoms=2
natoms_orig=2
composition=1,1
density=5.11103
density_orig=5.36862
scintillation_attenuation_length=2.41065
stoichiometry=0.5,0.5
species=Mn,O
species_pp=Mn_pv,O
dft_type=PAW_PBE
species_pp_version=Mn_pv:PAW_PBE:07Sep2000,O:PAW_PBE:08Apr2002
species_pp_ZVAL=13,6
species_pp_AUID=99be850476e2dfb3,85ded82734544fa9
ldau_type=2
ldau_l=2,0
ldau_u=4,0
ldau_j=0,0
ldau_TLUJ=2;2,0;4,0;0,0
valence_cell_iupac=9
valence_cell_std=13
volume_cell=23.0471
volume_atom=11.5236
volume_cell_orig=21.9413
volume_atom_orig=10.9706
pressure=0
stress_tensor=0.68,0,-0,0,0.68,0,-0,0,0.68
pressure_residual=0.68
Pulay_stress=0
geometry=3.1943107,3.1943107,3.1943107,60,60,60
geometry_orig=3.1423829,3.1423829,3.1423829,60,60,60
Egap=0.1757
Egap_fit=1.14984
Egap_type=insulator-indirect
energy_cell=-15.6274
energy_atom=-7.81368
energy_cutoff=560
delta_electronic_energy_convergence=-6.35905e-06
delta_electronic_energy_threshold=0.0001
kpoints_relax=16,16,16
kpoints_static=18,18,18
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=16,16,16;18,18,18;\Gamma-X,X-W,W-K,K-\Gamma,\Gamma-L,L-U,U-W,W-L,L-K,U-X;20
enthalpy_cell=-15.6274
enthalpy_atom=-7.81368
eentropy_cell=0.000334
eentropy_atom=0.000167
enthalpy_formation_cell=-1.54271
enthalpy_formation_cce_300K_cell=-3.98957
enthalpy_formation_cce_0K_cell=-3.96659
enthalpy_formation_atom=-0.771354
enthalpy_formation_cce_300K_atom=-1.99478
enthalpy_formation_cce_0K_atom=-1.98329
entropic_temperature=12913.8
PV_cell=0
PV_atom=0
spin_cell=5.00403
spin_atom=2.50201
spinD=4.647,0.144
spinF=0
stoich=0.5 0.5
calculation_time=4495.56
calculation_memory=657.7
calculation_cores=16
nbondxx=3.1943,2.2587,3.1943
sg=Fm-3m #225,Fm-3m #225,Fm-3m #225
sg2=Fm-3m #225,Fm-3m #225,Fm-3m #225
spacegroup_orig=225
spacegroup_relax=225
forces=0,0,0;0,-0,0
positions_cartesian=0,0,0;2.25872,2.25872,2.25872
positions_fractional=0,0,0;0.5,0.5,0.5
Bravais_lattice_orig=FCC
lattice_variation_orig=FCC
lattice_system_orig=cubic
Pearson_symbol_orig=cF8
Bravais_lattice_relax=FCC
lattice_variation_relax=FCC
lattice_system_relax=cubic
Pearson_symbol_relax=cF8
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=CUB
Bravais_superlattice_lattice_variation_type_orig=CUB
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cP1
reciprocal_geometry_orig=2.4488738,2.4488738,2.4488738,109.47122,109.47122,109.47122
reciprocal_volume_cell_orig=11.3052
reciprocal_lattice_type_orig=BCC
reciprocal_lattice_variation_type_orig=BCC
Wyckoff_letters_orig=a;b
Wyckoff_multiplicities_orig=4;4
Wyckoff_site_symmetries_orig=m-3m;m-3m
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=CUB
Bravais_superlattice_lattice_variation_type=CUB
Bravais_superlattice_lattice_system=cubic
Pearson_symbol_superlattice=cP1
reciprocal_geometry=2.409064,2.409064,2.409064,109.47122,109.47122,109.47122
reciprocal_volume_cell=10.7627
reciprocal_lattice_type=BCC
reciprocal_lattice_variation_type=BCC
Wyckoff_letters=a;b
Wyckoff_multiplicities=4;4
Wyckoff_site_symmetries=m-3m;m-3m
aflow_prototype_label_orig=AB_cF8_225_a_b
aflow_prototype_params_list_orig=a
aflow_prototype_params_values_orig=4.444
aflow_prototype_label_relax=AB_cF8_225_a_b
aflow_prototype_params_list_relax=a
aflow_prototype_params_values_relax=4.5174
bader_net_charges=1.3776,-1.3776
bader_atomic_volumes=10.5623,12.4848
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,INCAR.bands,KPOINTS.bands,KPOINTS.relax,KPOINTS.static,Mn1O1_ICSD_43459.cif,Mn1O1_ICSD_43459_Bader_10_Mn.jvxl,Mn1O1_ICSD_43459_Bader_10_O.jvxl,Mn1O1_ICSD_43459_Bader_20_Mn.jvxl,Mn1O1_ICSD_43459_Bader_20_O.jvxl,Mn1O1_ICSD_43459_Bader_25_Mn.jvxl,Mn1O1_ICSD_43459_Bader_25_O.jvxl,Mn1O1_ICSD_43459_Bader_30_Mn.jvxl,Mn1O1_ICSD_43459_Bader_30_O.jvxl,Mn1O1_ICSD_43459_Bader_33_Mn.jvxl,Mn1O1_ICSD_43459_Bader_33_O.jvxl,Mn1O1_ICSD_43459_Bader_40_Mn.jvxl,Mn1O1_ICSD_43459_Bader_40_O.jvxl,Mn1O1_ICSD_43459_Bader_50_Mn.jvxl,Mn1O1_ICSD_43459_Bader_50_O.jvxl,Mn1O1_ICSD_43459_Bader_60_Mn.jvxl,Mn1O1_ICSD_43459_Bader_60_O.jvxl,Mn1O1_ICSD_43459_Bader_67_Mn.jvxl,Mn1O1_ICSD_43459_Bader_67_O.jvxl,Mn1O1_ICSD_43459_Bader_75_Mn.jvxl,Mn1O1_ICSD_43459_Bader_75_O.jvxl,Mn1O1_ICSD_43459_Bader_80_Mn.jvxl,Mn1O1_ICSD_43459_Bader_80_O.jvxl,Mn1O1_ICSD_43459_Bader_90_Mn.jvxl,Mn1O1_ICSD_43459_Bader_90_O.jvxl,Mn1O1_ICSD_43459_abader.out,Mn1O1_ICSD_43459_banddos.png,Mn1O1_ICSD_43459_bandsdata.json.xz,Mn1O1_ICSD_43459_corner.cif,Mn1O1_ICSD_43459_dos.png,Mn1O1_ICSD_43459_dos_Mn_1.png,Mn1O1_ICSD_43459_dos_O_2.png,Mn1O1_ICSD_43459_dosdata.json.xz,Mn1O1_ICSD_43459_sconv.cif,Mn1O1_ICSD_43459_sconv_corner.cif,Mn1O1_ICSD_43459_sprim.cif,Mn1O1_ICSD_43459_sprim_corner.cif,Mn1O1_ICSD_43459_structure_relax.json,Mn1O1_ICSD_43459_structure_relax1.json,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:e085635329681f7d.json,aflow:e085635329681f7d.out,aflowlib.json,aflowlib.out,bz_Mn1O1_ICSD_43459.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=aflow30864
catalog=ICSD
aflowlib_version=3.2.9
aflowlib_date=20140924_15:40:02_GMT-5,20140924_17:16:28_GMT-5,20210614_11:31:20_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,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,enthalpy_formation_cell,enthalpy_formation_cce_300K_cell,enthalpy_formation_cce_0K_cell,enthalpy_formation_atom,enthalpy_formation_cce_300K_atom,enthalpy_formation_cce_0K_atom,entropic_temperature,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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