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/ORC/Ag1Fe1O6Se2_ICSD_90414
auid=aflow:abb81ee99feabcfb
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=Ag4Fe4O24Se8
prototype=Ag1Fe1O6Se2_ICSD_90414
nspecies=4
natoms=40
natoms_orig=40
composition=4,4,24,8
density=4.67951
density_orig=4.96989
scintillation_attenuation_length=2.58048
stoichiometry=0.1,0.1,0.6,0.2
species=Ag,Fe,O,Se
species_pp=Ag,Fe_pv,O,Se
dft_type=PAW_PBE
species_pp_version=Ag:PAW_PBE:06Sep2000,Fe_pv:PAW_PBE:06Sep2000,O:PAW_PBE:08Apr2002,Se:PAW_PBE:06Sep2000
species_pp_ZVAL=11,14,6,6
species_pp_AUID=eca65d7d992efb48,15e65f5e50047695,85ded82734544fa9,40060a482797271e
ldau_type=2
ldau_l=2,2,0,0
ldau_u=5.8,4.6,0,0
ldau_j=0,0,0,0
ldau_TLUJ=2;2,2,0,0;5.8,4.6,0,0;0,0,0,0
valence_cell_iupac=136
valence_cell_std=268
volume_cell=592.792
volume_atom=14.8198
volume_cell_orig=558.156
volume_atom_orig=13.9539
pressure=0
stress_tensor=-1.78,0,0,0,-1.24,0,0,0,-1.46
pressure_residual=-1.5
Pulay_stress=0
geometry=5.3489999,7.8069575,14.195407,90,90,90
geometry_orig=5.249,7.609,13.975,90,90,90
Egap=2.173
Egap_fit=3.8422
Egap_type=insulator-indirect_spin-polarized
energy_cell=-209.421
energy_atom=-5.23552
energy_cutoff=560
delta_electronic_energy_convergence=1.3243e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=8,6,3
kpoints_static=10,7,4
kpoints_bands_path=\Gamma-X,X-S,S-Y,Y-\Gamma,\Gamma-Z,Z-U,U-R,R-T,T-Z,Y-T,U-X,S-R
kpoints_bands_nkpts=20
kpoints=8,6,3;10,7,4;\Gamma-X,X-S,S-Y,Y-\Gamma,\Gamma-Z,Z-U,U-R,R-T,T-Z,Y-T,U-X,S-R;20
enthalpy_cell=-209.421
enthalpy_atom=-5.23552
eentropy_cell=0.00899286
eentropy_atom=0.000224822
enthalpy_formation_cell=-18.0819
enthalpy_formation_cce_300K_cell=-41.0158
enthalpy_formation_cce_0K_cell=-40.5639
enthalpy_formation_atom=-0.452048
enthalpy_formation_cce_300K_atom=-1.0254
enthalpy_formation_cce_0K_atom=-1.0141
entropic_temperature=4817.52
PV_cell=0
PV_atom=0
spin_cell=20.0604
spin_atom=0.50151
spinD=0.007,0.007,0.007,0.007,4.312,4.312,4.312,4.312,0.086,0.086,0.086,0.086,0.082,0.083,0.083,0.082,0.087,0.086,0.086,0.087,0.095,0.096,0.096,0.095,0.084,0.083,0.083,0.084,0.085,0.085,0.085,0.085,0.018,0.018,0.018,0.018,0.018,0.018,0.018,0.018
spinF=0
stoich=0.1 0.1 0.6 0.2
calculation_time=152914
calculation_memory=6118.2
calculation_cores=16
nbondxx=5.349,3.527,2.4609,2.9264,5.349,2.0185,3.2401,2.6477,1.7219,3.9652
sg=Pna2_{1} #33,Pna2_{1} #33,Pna2_{1} #33
sg2=Pna2_{1} #33,Pna2_{1} #33,Pna2_{1} #33
spacegroup_orig=33
spacegroup_relax=33
forces=0.030856,0.005972,0.009004;-0.030856,0.005972,-0.009004;-0.030856,0.005972,0.009004;0.030856,0.005972,-0.009004;-0.001475,-0.002149,0.013963;0.001475,-0.002149,-0.013963;0.001475,-0.002149,0.013963;-0.001475,-0.002149,-0.013963;-0.005264,0.000453,-0.013479;0.005264,0.000453,0.013479;0.005264,0.000453,-0.013479;-0.005264,0.000453,0.013479;0.011102,0.002981,-2.6e-05;-0.011102,0.002981,2.6e-05;-0.011102,0.002981,-2.6e-05;0.011102,0.002981,2.6e-05;-0.002984,0.012241,0.003683;0.002984,0.012241,-0.003683;0.002984,0.012241,0.003683;-0.002984,0.012241,-0.003683;-0.014553,-0.002523,0.004139;0.014553,-0.002523,-0.004139;0.014553,-0.002523,0.004139;-0.014553,-0.002523,-0.004139;-0.005042,-0.010729,-0.006174;0.005042,-0.010729,0.006174;0.005042,-0.010729,-0.006174;-0.005042,-0.010729,0.006174;0.002712,-0.000509,0.008742;-0.002712,-0.000509,-0.008742;-0.002712,-0.000509,0.008742;0.002712,-0.000509,-0.008742;-0.00566,0.004343,-0.005295;0.00566,0.004343,0.005295;0.00566,0.004343,-0.005295;-0.00566,0.004343,0.005295;-0.002675,-0.01008,0.011326;0.002675,-0.01008,-0.011326;0.002675,-0.01008,0.011326;-0.002675,-0.01008,-0.011326
positions_cartesian=4.65549,2.4698,5.3863;0.69351,6.37327,8.8091;3.36801,2.4698,12.48401;1.98099,6.37327,1.7114;3.7914,2.38576,1.7891;1.5576,6.28924,12.4063;4.2321,2.38576,8.88681;1.1169,6.28924,5.3086;4.06298,0.39523,8.34596;1.28602,4.2987,5.84944;3.96052,0.39523,1.24826;1.38848,4.2987,12.94715;2.26032,6.80661,6.93432;3.08868,2.90313,7.26109;0.41418,6.80661,14.03202;4.93482,2.90313,0.16339;4.88137,6.40434,6.58291;0.46763,2.50086,7.61249;3.14213,6.40434,13.68062;2.20687,2.50086,0.51479;0.01004,5.7543,3.70763;5.33896,1.85082,10.48778;2.66446,5.7543,10.80533;2.68454,1.85082,3.39007;2.7298,6.19901,4.04918;2.6192,2.29553,10.14623;5.2937,6.19901,11.14688;0.0553,2.29553,3.04853;3.56697,4.3734,2.31552;1.78203,0.46992,11.87989;4.45653,4.3734,9.41322;0.89247,0.46992,4.78218;3.73052,7.70554,6.72289;1.61848,3.80206,7.47252;4.29298,7.70554,13.82059;1.05602,3.80206,0.37481;3.88639,4.89114,3.93403;1.46261,0.98766,10.26138;4.13711,4.89114,11.03173;1.21189,0.98766,3.16368
positions_fractional=0.87034853,0.31635826,0.37943981;0.12965147,0.81635826,0.62056019;0.62965147,0.31635826,0.87943981;0.37034853,0.81635826,0.12056019;0.70880473,0.30559443,0.12603401;0.29119527,0.80559443,0.87396599;0.79119527,0.30559443,0.62603401;0.20880473,0.80559443,0.37396599;0.75957719,0.05062472,0.587934;0.24042281,0.55062472,0.412066;0.74042281,0.05062472,0.087933996;0.25957719,0.55062472,0.912066;0.42256779,0.87186464,0.48849006;0.57743221,0.37186464,0.51150994;0.077432214,0.87186464,0.98849006;0.92256779,0.37186464,0.011509944;0.91257587,0.82033694,0.46373537;0.087424126,0.32033694,0.53626463;0.58742413,0.82033694,0.96373537;0.41257587,0.32033694,0.036264632;0.001876155,0.73707316,0.26118529;0.99812385,0.23707316,0.73881471;0.49812385,0.73707316,0.76118529;0.50187615,0.23707316,0.23881471;0.5103382,0.79403605,0.28524545;0.4896618,0.29403605,0.71475455;0.9896618,0.79403605,0.78524545;0.010338197,0.29403605,0.21475455;0.66684845,0.5601922,0.16311764;0.33315155,0.060192203,0.83688236;0.83315155,0.5601922,0.66311764;0.16684845,0.060192203,0.33688236;0.69742338,0.98700894,0.47359625;0.30257662,0.48700894,0.52640375;0.80257662,0.98700894,0.97359625;0.19742338,0.48700894,0.026403745;0.72656411,0.62651067,0.27713378;0.27343589,0.12651067,0.72286622;0.77343589,0.62651067,0.77713378;0.22656411,0.12651067,0.22286622
Bravais_lattice_orig=ORC
lattice_variation_orig=ORC
lattice_system_orig=orthorhombic
Pearson_symbol_orig=oP40
Bravais_lattice_relax=ORC
lattice_variation_relax=ORC
lattice_system_relax=orthorhombic
Pearson_symbol_relax=oP40
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=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=oP40
reciprocal_geometry_orig=1.1970252,0.82575704,0.44960181,90,90,90
reciprocal_volume_cell_orig=0.44441
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=a;a;a,a,a,a,a,a;a,a
Wyckoff_multiplicities_orig=4;4;4,4,4,4,4,4;4,4
Wyckoff_site_symmetries_orig=1;1;1,1,1,1,1,1;1,1
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=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=oP40
reciprocal_geometry=1.1746467,0.80481869,0.44262101,90,90,90
reciprocal_volume_cell=0.418444
reciprocal_lattice_type=ORC
reciprocal_lattice_variation_type=ORC
Wyckoff_letters=a;a;a,a,a,a,a,a;a,a
Wyckoff_multiplicities=4;4;4,4,4,4,4,4;4,4
Wyckoff_site_symmetries=1;1;1,1,1,1,1,1;1,1
aflow_prototype_label_orig=ABC6D2_oP40_33_a_a_6a_2a
aflow_prototype_params_list_orig=a,b/a,c/a,x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5,x6,y6,z6,x7,y7,z7,x8,y8,z8,x9,y9,z9,x10,y10,z10
aflow_prototype_params_values_orig=13.975,0.37559928,0.54447227,0.6211,0.86325,0.68389,0.87401,0.70883,0.6951,0.4124,0.7569,0.9501,0.5121,0.4233,0.1279,0.5373,0.9109,0.1799,0.7384,0.0022,0.2625,0.7135,0.513,0.2053,0.837,0.6686,0.4387,0.52681,0.69794,0.013,0.72306,0.7274,0.37401
aflow_prototype_label_relax=ABC6D2_oP40_33_a_a_6a_2a
aflow_prototype_params_list_relax=a,b/a,c/a,x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5,x6,y6,z6,x7,y7,z7,x8,y8,z8,x9,y9,z9,x10,y10,z10
aflow_prototype_params_values_relax=14.1954,0.37681221,0.54996689,0.62056019,0.87034853,0.68364174,0.87396599,0.70880473,0.69440557,0.412066,0.75957719,0.94937528,0.51150994,0.42256779,0.12813536,0.53626463,0.91257587,0.17966306,0.73881471,0.001876155,0.26292684,0.71475455,0.5103382,0.20596395,0.83688236,0.66684845,0.4398078,0.52640375,0.69742338,0.01299106,0.72286622,0.72656411,0.37348933
bader_net_charges=0.6529,0.6529,0.6529,0.6529,1.8753,1.8753,1.8753,1.8753,-1.0454,-1.0454,-1.0454,-1.0454,-1.0575,-1.0575,-1.0575,-1.0575,-1.0590,-1.0590,-1.0590,-1.0590,-1.0440,-1.0440,-1.0440,-1.0440,-1.0490,-1.0490,-1.0490,-1.0490,-1.0459,-1.0459,-1.0459,-1.0459,1.8908,1.8908,1.8908,1.8908,1.8819,1.8819,1.8819,1.8819
bader_atomic_volumes=19.3047,19.3047,19.3047,19.3047,8.2523,8.2523,8.2523,8.2523,15.2859,15.2859,15.2859,15.2859,14.8779,14.8779,14.8779,14.8779,14.5772,14.5772,14.5772,14.5772,15.8607,15.8607,15.8607,15.8607,14.2398,14.2398,14.2398,14.2398,15.2645,15.2645,15.2645,15.2645,15.6247,15.6247,15.6247,15.6247,14.9095,14.9095,14.9095,14.9095
files=AECCAR0.static.xz,AECCAR2.static.xz,Ag1Fe1O6Se2_ICSD_90414.cif,Ag1Fe1O6Se2_ICSD_90414_Bader_10_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_10_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_10_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_10_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_20_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_20_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_20_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_20_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_25_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_25_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_25_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_25_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_30_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_30_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_30_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_30_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_33_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_33_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_33_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_33_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_40_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_40_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_40_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_40_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_50_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_50_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_50_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_50_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_60_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_60_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_60_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_60_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_67_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_67_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_67_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_67_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_75_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_75_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_75_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_75_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_80_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_80_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_80_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_80_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_90_Ag.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_90_Fe.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_90_O.jvxl,Ag1Fe1O6Se2_ICSD_90414_Bader_90_Se.jvxl,Ag1Fe1O6Se2_ICSD_90414_abader.out,Ag1Fe1O6Se2_ICSD_90414_banddos.png,Ag1Fe1O6Se2_ICSD_90414_bandsdata.json.xz,Ag1Fe1O6Se2_ICSD_90414_corner.cif,Ag1Fe1O6Se2_ICSD_90414_dos.png,Ag1Fe1O6Se2_ICSD_90414_dos_Ag_1.png,Ag1Fe1O6Se2_ICSD_90414_dos_Fe_5.png,Ag1Fe1O6Se2_ICSD_90414_dos_O_13.png,Ag1Fe1O6Se2_ICSD_90414_dos_O_17.png,Ag1Fe1O6Se2_ICSD_90414_dos_O_21.png,Ag1Fe1O6Se2_ICSD_90414_dos_O_25.png,Ag1Fe1O6Se2_ICSD_90414_dos_O_29.png,Ag1Fe1O6Se2_ICSD_90414_dos_O_9.png,Ag1Fe1O6Se2_ICSD_90414_dos_Se_33.png,Ag1Fe1O6Se2_ICSD_90414_dos_Se_37.png,Ag1Fe1O6Se2_ICSD_90414_dosdata.json.xz,Ag1Fe1O6Se2_ICSD_90414_sconv.cif,Ag1Fe1O6Se2_ICSD_90414_sconv_corner.cif,Ag1Fe1O6Se2_ICSD_90414_sprim.cif,Ag1Fe1O6Se2_ICSD_90414_sprim_corner.cif,Ag1Fe1O6Se2_ICSD_90414_structure_relax.json,Ag1Fe1O6Se2_ICSD_90414_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:abb81ee99feabcfb.json,aflow:abb81ee99feabcfb.out,aflowlib.json,aflowlib.out,bz_Ag1Fe1O6Se2_ICSD_90414.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=3.2.9
aflowlib_date=20140812_01:25:31_GMT-5,20140813_20:07:45_GMT-5,20210619_07:19:57_GMT-5
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aapi=1.0

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