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/TET/I1Nb3Se12_ICSD_63643
auid=aflow:1b19dfbb6a941786
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.35
compound=I4Nb12Se48
prototype=I1Nb3Se12_ICSD_63643
nspecies=3
natoms=64
natoms_orig=64
composition=4,12,48
density=4.83742
density_orig=5.27486
scintillation_attenuation_length=2.57454
stoichiometry=0.0625,0.1875,0.75
species=I,Nb,Se
species_pp=I,Nb_sv,Se
dft_type=PAW_PBE
species_pp_version=I:PAW_PBE:08Apr2002,Nb_sv:PAW_PBE:17Jan2003,Se:PAW_PBE:06Sep2000
species_pp_ZVAL=7,13,6
species_pp_AUID=7e60ff94db40760b,141a7bea5919e0b3,40060a482797271e
ldau_type=2
ldau_l=0,2,0
ldau_u=0,2.1,0
ldau_j=0,0,0
ldau_TLUJ=2;0,2,0;0,2.1,0;0,0,0
valence_cell_iupac=376
valence_cell_std=376
volume_cell=1857.97
volume_atom=29.0308
volume_cell_orig=1703.89
volume_atom_orig=26.6233
pressure=0
stress_tensor=-0.31,0,0,0,-0.31,0,0,0,0.27
pressure_residual=-0.12
Pulay_stress=0
geometry=9.7799177,9.7799177,19.425371,90,90,90
geometry_orig=9.45,9.45,19.08,90,90,90
Egap=0.198
Egap_fit=1.1799
Egap_type=insulator-direct
energy_cell=-311.915
energy_atom=-4.87367
energy_cutoff=410.5
delta_electronic_energy_convergence=-1.36917e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=7,7,3
kpoints_static=7,7,4
kpoints_bands_path=\Gamma-X,X-M,M-\Gamma,\Gamma-Z,Z-R,R-A,A-Z,X-R,M-A
kpoints_bands_nkpts=20
kpoints=7,7,3;7,7,4;\Gamma-X,X-M,M-\Gamma,\Gamma-Z,Z-R,R-A,A-Z,X-R,M-A;20
enthalpy_cell=-311.915
enthalpy_atom=-4.87367
eentropy_cell=0.0033626
eentropy_atom=5.25406e-05
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
spinF=0
stoich=0.0625 0.1875 0.75
calculation_time=176334
calculation_memory=8445.66
calculation_cores=32
nbondxx=5.0512,4.9563,3.3733,3.108,2.5961,2.3707
sg=P-42_{1}c #114,P-42_{1}c #114,P-42_{1}c #114
sg2=P-42_{1}c #114,P-42_{1}c #114,P-42_{1}c #114
spacegroup_orig=114
spacegroup_relax=114
forces=0,0,-0.041653;-0,0,0.041653;-0,0,0.041653;-0,0,-0.041653;-0,0,0.006084;0,0,-0.006084;-0,0,-0.006084;-0,0,0.006084;0,0,-0.019257;-0,0,0.019257;-0,0,0.019257;0,0,-0.019257;0,0,-0.007044;-0,0,0.007044;-0,0,0.007044;0,0,-0.007044;-0.007692,-0.006388,-0.009304;0.007692,0.006388,-0.009304;-0.006388,0.007692,0.009304;0.006388,-0.007692,0.009304;0.007692,-0.006388,0.009304;-0.007692,0.006388,0.009304;0.006388,0.007692,-0.009304;-0.006388,-0.007692,-0.009304;0.013377,-0.000298,-0.004865;-0.013377,0.000298,-0.004865;-0.000298,-0.013377,0.004865;0.000298,0.013377,0.004865;-0.013377,-0.000298,0.004865;0.013377,0.000298,0.004865;0.000298,-0.013377,-0.004865;-0.000298,0.013377,-0.004865;-0.013797,0.009501,-0.002791;0.013797,-0.009501,-0.002791;0.009501,0.013797,0.002791;-0.009501,-0.013797,0.002791;0.013797,0.009501,0.002791;-0.013797,-0.009501,0.002791;-0.009501,0.013797,-0.002791;0.009501,-0.013797,-0.002791;0.005424,-0.006736,-0.005696;-0.005424,0.006736,-0.005696;-0.006736,-0.005424,0.005696;0.006736,0.005424,0.005696;-0.005424,-0.006736,0.005696;0.005424,0.006736,0.005696;0.006736,-0.005424,-0.005696;-0.006736,0.005424,-0.005696;-0.002196,-0.013312,-0.004746;0.002196,0.013312,-0.004746;-0.013312,0.002196,0.004746;0.013312,-0.002196,0.004746;0.002196,-0.013312,0.004746;-0.002196,0.013312,0.004746;0.013312,0.002196,-0.004746;-0.013312,-0.002196,-0.004746;0.011973,-0.008818,-0.010478;-0.011973,0.008818,-0.010478;-0.008818,-0.011973,0.010478;0.008818,0.011973,0.010478;-0.011973,-0.008818,0.010478;0.011973,0.008818,0.010478;0.008818,-0.011973,-0.010478;-0.008818,0.011973,-0.010478
positions_cartesian=-0,0,7.18707;-0,0,12.2383;4.88996,4.88996,2.52561;4.88996,4.88996,16.89976;-0,4.88996,1.71715;4.88996,0,17.70822;4.88996,0,7.99554;-0,4.88996,11.42983;-0,4.88996,5.0624;4.88996,0,14.36298;4.88996,0,4.65029;-0,4.88996,14.77508;-0,4.88996,8.32179;4.88996,0,11.10358;4.88996,0,1.3909;-0,4.88996,18.03448;0.1722,7.04155,0.1726;9.60771,2.73837,0.1726;7.04155,9.60771,19.25277;2.73837,0.1722,19.25277;4.71775,2.15159,9.54009;5.06216,7.62833,9.54009;7.62833,4.71775,9.88528;2.15159,5.06216,9.88528;7.86274,5.92146,0.17213;1.91718,3.85846,0.17213;5.92146,1.91718,19.25324;3.85846,7.86274,19.25324;6.80714,1.0315,9.54056;2.97278,8.74841,9.54056;8.74841,6.80714,9.88481;1.0315,2.97278,9.88481;1.79272,6.08995,3.28234;7.98719,3.68997,3.28234;6.08995,7.98719,16.14303;3.68997,1.79272,16.14303;3.09723,1.19999,6.43035;6.68268,8.57993,6.43035;8.57993,3.09723,12.99502;1.19999,6.68268,12.99502;9.33186,6.93971,3.51749;0.44806,2.8402,3.51749;6.93971,0.44806,15.90788;2.8402,9.33186,15.90788;5.33802,2.04976,6.19519;4.4419,7.73016,6.19519;7.73016,5.33802,13.23018;2.04976,4.4419,13.23018;1.22823,6.66698,6.76249;8.55169,3.11294,6.76249;6.66698,8.55169,12.66288;3.11294,1.22823,12.66288;3.66173,1.77702,2.95019;6.11818,8.00289,2.95019;8.00289,3.66173,16.47518;1.77702,6.11818,16.47518;7.71761,5.3751,6.56281;2.06231,4.40481,6.56281;5.3751,2.06231,12.86256;4.40481,7.71761,12.86256;6.95227,0.48514,3.14988;2.82765,9.29477,3.14988;9.29477,6.95227,16.2755;0.48514,2.82765,16.2755
positions_fractional=0,0,0.36998388;-0,0,0.63001612;0.5,0.5,0.13001612;0.5,0.5,0.86998388;0,0.5,0.088397182;0.5,0,0.91160282;0.5,0,0.41160282;-0,0.5,0.58839718;0,0.5,0.26060742;0.5,0,0.73939258;0.5,0,0.23939258;0,0.5,0.76060742;0,0.5,0.42839798;0.5,0,0.57160202;0.5,0,0.071602019;0,0.5,0.92839798;0.017607911,0.72000079,0.0088852617;0.98239209,0.27999921,0.0088852617;0.72000079,0.98239209,0.99111474;0.27999921,0.017607911,0.99111474;0.48239209,0.22000079,0.49111474;0.51760791,0.77999921,0.49111474;0.77999921,0.48239209,0.50888526;0.22000079,0.51760791,0.50888526;0.80396771,0.60547154,0.0088610672;0.19603229,0.39452846,0.0088610672;0.60547154,0.19603229,0.99113893;0.39452846,0.80396771,0.99113893;0.69603229,0.10547154,0.49113893;0.30396771,0.89452846,0.49113893;0.89452846,0.69603229,0.50886107;0.10547154,0.30396771,0.50886107;0.18330675,0.62269905,0.16897169;0.81669325,0.37730095,0.16897169;0.62269905,0.81669325,0.83102831;0.37730095,0.18330675,0.83102831;0.31669325,0.12269905,0.33102831;0.68330675,0.87730095,0.33102831;0.87730095,0.31669325,0.66897169;0.12269905,0.68330675,0.66897169;0.95418584,0.70958827,0.18107726;0.045814156,0.29041173,0.18107726;0.70958827,0.045814156,0.81892274;0.29041173,0.95418584,0.81892274;0.54581416,0.20958827,0.31892274;0.45418584,0.79041173,0.31892274;0.79041173,0.54581416,0.68107726;0.20958827,0.45418584,0.68107726;0.12558645,0.68170126,0.34812679;0.87441355,0.31829874,0.34812679;0.68170126,0.87441355,0.65187321;0.31829874,0.12558645,0.65187321;0.37441355,0.18170126,0.15187321;0.62558645,0.81829874,0.15187321;0.81829874,0.37441355,0.84812679;0.18170126,0.62558645,0.84812679;0.78912838,0.54960615,0.33784735;0.21087162,0.45039385,0.33784735;0.54960615,0.21087162,0.66215265;0.45039385,0.78912838,0.66215265;0.71087162,0.049606147,0.16215265;0.28912838,0.95039385,0.16215265;0.95039385,0.71087162,0.83784735;0.049606147,0.28912838,0.83784735
Bravais_lattice_orig=TET
lattice_variation_orig=TET
lattice_system_orig=tetragonal
Pearson_symbol_orig=tP64
Bravais_lattice_relax=TET
lattice_variation_relax=TET
lattice_system_relax=tetragonal
Pearson_symbol_relax=tP64
crystal_family_orig=tetragonal
crystal_system_orig=tetragonal
crystal_class_orig=tetragonal-scalenoidal
point_group_Hermann_Mauguin_orig=-42m
point_group_Schoenflies_orig=D_2d
point_group_orbifold_orig=2*2
point_group_type_orig=none
point_group_order_orig=8
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=TET
Bravais_lattice_lattice_variation_type_orig=TET
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=TET
Bravais_superlattice_lattice_variation_type_orig=TET
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tP64
reciprocal_geometry_orig=0.66488733,0.66488733,0.32930741,90,90,90
reciprocal_volume_cell_orig=0.145579
reciprocal_lattice_type_orig=TET
reciprocal_lattice_variation_type_orig=TET
Wyckoff_letters_orig=c;d,d,d;e,e,e,e,e,e
Wyckoff_multiplicities_orig=4;4,4,4;8,8,8,8,8,8
Wyckoff_site_symmetries_orig=2..;2..,2..,2..;1,1,1,1,1,1
crystal_family=tetragonal
crystal_system=tetragonal
crystal_class=tetragonal-scalenoidal
point_group_Hermann_Mauguin=-42m
point_group_Schoenflies=D_2d
point_group_orbifold=2*2
point_group_type=none
point_group_order=8
point_group_structure=dihedral
Bravais_lattice_lattice_type=TET
Bravais_lattice_lattice_variation_type=TET
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=TET
Bravais_superlattice_lattice_variation_type=TET
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tP64
reciprocal_geometry=0.64245789,0.64245789,0.32345253,90,90,90
reciprocal_volume_cell=0.133506
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=c;d,d,d;e,e,e,e,e,e
Wyckoff_multiplicities=4;4,4,4;8,8,8,8,8,8
Wyckoff_site_symmetries=2..;2..,2..,2..;1,1,1,1,1,1
aflow_prototype_label_orig=AB3C12_tP64_114_c_3d_6e
aflow_prototype_params_list_orig=a,c/a,z1,z2,z3,z4,x5,y5,z5,x6,y6,z6,x7,y7,z7,x8,y8,z8,x9,y9,z9,x10,y10,z10
aflow_prototype_params_values_orig=9.45,2.0190476,0.3719,0.0882,0.2617,0.4278,0.0176,0.7249,0.0093,0.7984,0.6081,0.0093,0.1852,0.623,0.1697,0.9545,0.7145,0.1815,0.1298,0.6852,0.3485,0.7811,0.5493,0.3378
aflow_prototype_label_relax=AB3C12_tP64_114_c_3d_6e
aflow_prototype_params_list_relax=a,c/a,z1,z2,z3,z4,x5,y5,z5,x6,y6,z6,x7,y7,z7,x8,y8,z8,x9,y9,z9,x10,y10,z10
aflow_prototype_params_values_relax=9.7799,1.9862575,0.36998388,0.088397182,0.26060742,0.42839798,0.017607911,0.72000079,0.0088852617,0.80396771,0.60547154,0.0088610672,0.18330675,0.62269905,0.16897169,0.95418584,0.70958827,0.18107726,0.12558645,0.68170126,0.34812679,0.78912838,0.54960615,0.33784735
bader_net_charges=-0.4053,-0.4038,-0.4038,-0.4053,1.5206,1.5206,1.5206,1.5206,1.6040,1.6040,1.6040,1.6040,1.4872,1.4872,1.4872,1.4872,-0.3453,-0.3453,-0.3453,-0.3453,-0.3453,-0.3453,-0.3453,-0.3453,-0.3288,-0.3288,-0.3288,-0.3288,-0.3288,-0.3288,-0.3288,-0.3288,-0.3378,-0.3378,-0.3378,-0.3378,-0.3378,-0.3378,-0.3378,-0.3378,-0.3711,-0.3711,-0.3712,-0.3711,-0.3712,-0.3711,-0.3712,-0.3711,-0.3461,-0.3461,-0.3461,-0.3461,-0.3461,-0.3461,-0.3461,-0.3461,-0.3746,-0.3746,-0.3746,-0.3746,-0.3746,-0.3746,-0.3746,-0.3746
bader_atomic_volumes=51.5509,51.4305,51.4305,51.5509,13.8182,13.8182,13.8182,13.8182,13.5949,13.5949,13.5949,13.5949,13.9189,13.9189,13.9189,13.9189,32.0261,32.0087,32.0087,32.0087,32.0261,32.0087,32.0087,32.0087,31.1234,31.1234,31.1234,31.1234,31.1234,31.1234,31.1234,31.1234,29.0312,29.0312,29.0312,29.0312,29.0312,29.0312,29.0312,29.0312,32.2698,32.2698,32.2802,32.2698,32.2802,32.2698,32.2802,32.2698,28.5443,28.5443,28.5443,28.5443,28.5443,28.5443,28.5443,28.5443,32.8452,32.8452,32.8452,32.8452,32.8556,32.8452,32.8452,32.8452
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,I1Nb3Se12_ICSD_63643.cif,I1Nb3Se12_ICSD_63643_Bader_10_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_10_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_10_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_20_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_20_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_20_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_25_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_25_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_25_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_30_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_30_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_30_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_33_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_33_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_33_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_40_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_40_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_40_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_50_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_50_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_50_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_60_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_60_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_60_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_67_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_67_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_67_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_75_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_75_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_75_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_80_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_80_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_80_Se.jvxl,I1Nb3Se12_ICSD_63643_Bader_90_I.jvxl,I1Nb3Se12_ICSD_63643_Bader_90_Nb.jvxl,I1Nb3Se12_ICSD_63643_Bader_90_Se.jvxl,I1Nb3Se12_ICSD_63643_abader.out,I1Nb3Se12_ICSD_63643_banddos.png,I1Nb3Se12_ICSD_63643_bandsdata.json.xz,I1Nb3Se12_ICSD_63643_corner.cif,I1Nb3Se12_ICSD_63643_dos.png,I1Nb3Se12_ICSD_63643_dos_I_1.png,I1Nb3Se12_ICSD_63643_dos_Nb_13.png,I1Nb3Se12_ICSD_63643_dos_Nb_5.png,I1Nb3Se12_ICSD_63643_dos_Nb_9.png,I1Nb3Se12_ICSD_63643_dos_Se_17.png,I1Nb3Se12_ICSD_63643_dos_Se_25.png,I1Nb3Se12_ICSD_63643_dos_Se_33.png,I1Nb3Se12_ICSD_63643_dos_Se_41.png,I1Nb3Se12_ICSD_63643_dos_Se_49.png,I1Nb3Se12_ICSD_63643_dos_Se_57.png,I1Nb3Se12_ICSD_63643_dosdata.json.xz,I1Nb3Se12_ICSD_63643_sconv.cif,I1Nb3Se12_ICSD_63643_sconv_corner.cif,I1Nb3Se12_ICSD_63643_sprim.cif,I1Nb3Se12_ICSD_63643_sprim_corner.cif,I1Nb3Se12_ICSD_63643_structure_relax.json,I1Nb3Se12_ICSD_63643_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:1b19dfbb6a941786.json,aflow:1b19dfbb6a941786.out,aflowlib.json,aflowlib.out,bz_I1Nb3Se12_ICSD_63643.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=aflow3.1.202
catalog=ICSD
aflowlib_version=3.2.11
aflowlib_date=20180626_06:42:31_GMT-4,20180628_08:12:42_GMT-4,20210815_17:11:25_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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