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/MCL/C5H3O5P1W1_ICSD_163079
auid=aflow:19ebe1bd1a4c3c5c
data_api=aapi1.2
data_source=aflowlib
loop=bader,bands,lock,magnetic,static,thermodynamics
code=vasp.4.6.38
compound=C20H12O20P4W4
prototype=C5H3O5P1W1_ICSD_163079
nspecies=5
natoms=60
natoms_orig=60
composition=20,12,20,4,4
density=2.27955
density_orig=2.38308
scintillation_attenuation_length=4.16906
stoichiometry=0.33333333,0.2,0.33333333,0.066666667,0.066666667
species=C,H,O,P,W
species_pp=C,H,O,P,W_pv
dft_type=PAW_PBE
species_pp_version=C:PAW_PBE:08Apr2002,H:PAW_PBE:15Jun2001,O:PAW_PBE:08Apr2002,P:PAW_PBE:17Jan2003,W_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=4,1,6,5,12
species_pp_AUID=a720f5418b5ad14f,b4cc088636d527f0,85ded82734544fa9,0df9932192e3546b,cad81c4b63d2d96e
ldau_type=2
ldau_l=0,0,0,0,2
ldau_u=0,0,0,0,2.2
ldau_j=0,0,0,0,0
ldau_TLUJ=2;0,0,0,0,2;0,0,0,0,2.2;0,0,0,0,0
valence_cell_iupac=176
valence_cell_std=256
volume_cell=1042.85
volume_atom=17.3808
volume_cell_orig=997.543
volume_atom_orig=16.6257
pressure=0
stress_tensor=0.74,0,0,0,0.62,-0.2,0,-0.2,1.18
pressure_residual=0.85
Pulay_stress=0
geometry=7.0172186,11.428043,13.096445,83.197509,90,90
geometry_orig=6.909475,11.275484,12.900906,82.978879,90,90
Egap=2.9672
Egap_fit=4.91279
Egap_type=insulator-indirect
energy_cell=-420.148
energy_atom=-7.00246
energy_cutoff=560
delta_electronic_energy_convergence=2.63432e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=7,4,3
kpoints_static=9,5,4
kpoints_bands_path=\Gamma-Y,Y-H,H-C,C-E,E-M_1,M_1-A,A-X,X-\Gamma,\Gamma-Z,Z-D,D-M,Z-A,D-Y,X-H_1
kpoints_bands_nkpts=20
kpoints=7,4,3;9,5,4;\Gamma-Y,Y-H,H-C,C-E,E-M_1,M_1-A,A-X,X-\Gamma,\Gamma-Z,Z-D,D-M,Z-A,D-Y,X-H_1;20
enthalpy_cell=-420.148
enthalpy_atom=-7.00246
eentropy_cell=0.0531799
eentropy_atom=0.000886332
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
spinF=0
stoich=0.3333 0.2 0.3333 0.06667 0.06667
calculation_time=25316
calculation_memory=9741.31
calculation_cores=32
nbondxx=2.8468,3.1479,1.1614,3.2554,2.012,2.1453,2.7232,1.4157,3.4432,3.3604,3.584,3.1816,6.34,2.5371,6.2463
sg=P2_{1}/c #14,P2_{1}/c #14,P2_{1}/c #14
sg2=P2_{1}/c #14,P2_{1}/c #14,P2_{1}/c #14
spacegroup_orig=14
spacegroup_relax=14
forces=0.014723,-0.025802,-0.009128;0.014723,0.025802,0.009128;-0.014723,0.025802,0.009128;-0.014723,-0.025802,-0.009128;-0.001257,0.000397,0.002404;-0.001257,-0.000397,-0.002404;0.001257,-0.000397,-0.002404;0.001257,0.000397,0.002404;-0.003187,0.002478,0.002028;-0.003187,-0.002478,-0.002028;0.003187,-0.002478,-0.002028;0.003187,0.002478,0.002028;0.019971,0.01007,-0.007672;0.019971,-0.01007,0.007672;-0.019971,-0.01007,0.007672;-0.019971,0.01007,-0.007672;-0.005938,0.001408,-0.010132;-0.005938,-0.001408,0.010132;0.005938,-0.001408,0.010132;0.005938,0.001408,-0.010132;0.009454,-0.017316,-0.005957;0.009454,0.017316,0.005957;-0.009454,0.017316,0.005957;-0.009454,-0.017316,-0.005957;-0.008086,0.019797,0.005049;-0.008086,-0.019797,-0.005049;0.008086,-0.019797,-0.005049;0.008086,0.019797,0.005049;0.000593,-0.009204,0.00056;0.000593,0.009204,-0.00056;-0.000593,0.009204,-0.00056;-0.000593,-0.009204,0.00056;-0.015134,0.011205,0.001693;-0.015134,-0.011205,-0.001693;0.015134,-0.011205,-0.001693;0.015134,0.011205,0.001693;-0.012583,0.002167,-0.008405;-0.012583,-0.002167,0.008405;0.012583,-0.002167,0.008405;0.012583,0.002167,-0.008405;0.009857,-0.007203,-0.004295;0.009857,0.007203,0.004295;-0.009857,0.007203,0.004295;-0.009857,-0.007203,-0.004295;-0.009438,-0.00128,9.6e-05;-0.009438,0.00128,-9.6e-05;0.009438,0.00128,-9.6e-05;0.009438,-0.00128,9.6e-05;0.00224,0.007621,-0.021349;0.00224,-0.007621,0.021349;-0.00224,-0.007621,0.021349;-0.00224,0.007621,-0.021349;0.016559,-0.010771,0.058459;0.016559,0.010771,-0.058459;-0.016559,0.010771,-0.058459;-0.016559,-0.010771,0.058459;0.013025,0.006407,0.018549;0.013025,-0.006407,-0.018549;-0.013025,-0.006407,-0.018549;-0.013025,0.006407,0.018549
positions_cartesian=6.19359,5.95634,11.71072;2.68498,7.83392,7.77068;0.82363,7.04651,1.26997;4.33224,5.16892,5.21001;1.82067,5.09864,10.80239;5.32928,8.69162,8.679;5.19655,7.90421,2.17829;1.68794,4.31123,4.30168;0.91413,2.34477,10.79401;4.42273,11.44549,8.68739;6.10309,10.65808,2.18668;2.59448,1.55736,4.2933;5.30161,3.20474,11.68716;1.793,10.58552,7.79424;1.71561,9.79811,1.29353;5.22422,2.41733,5.18645;0.67661,2.40295,0.15448;4.18522,9.81249,6.32549;6.3406,10.5999,12.8262;2.83199,3.19036,6.65519;4.98144,4.80585,8.59236;1.47284,8.98441,10.88903;2.03577,8.197,4.38833;5.54438,4.01844,2.09165;6.37859,3.28864,7.98242;2.86998,10.50163,11.49897;0.63863,9.71421,4.99827;4.14724,2.50122,1.48171;6.9715,5.35673,8.01045;3.46289,8.43354,11.47094;0.04572,7.64612,4.97023;3.55433,4.56931,1.50975;5.69537,6.96829,12.00466;2.18676,6.82197,7.47673;1.32185,6.03456,0.97603;4.83046,6.18088,5.50395;2.83388,5.62785,10.57418;6.34249,8.16241,8.90721;4.18334,7.375,2.40651;0.67473,4.84044,4.07347;1.39618,1.31485,10.55803;4.90479,12.47541,8.92337;5.62104,11.688,2.42266;2.11243,0.52744,4.05732;4.30381,2.67136,11.95597;0.7952,11.1189,7.52542;2.71341,10.33149,1.02472;6.22202,1.88395,5.45526;1.05131,2.31124,1.25869;4.55992,9.9042,5.22129;5.96591,10.69161,11.722;2.4573,3.09865,7.75939;6.32042,4.41279,8.84104;2.81181,9.37747,10.64035;0.6968,8.59006,4.13964;4.20541,3.62538,2.34033;0.05476,4.16085,11.25114;3.56337,9.62942,8.23026;6.96246,8.842,1.72955;3.45385,3.37343,4.75043
positions_fractional=0.88262739,0.39699371,0.90135921;0.38262739,0.60300629,0.59864079;0.11737261,0.60300629,0.098640791;0.61737261,0.39699371,0.40135921;0.25945781,0.33158341,0.83139152;0.75945781,0.66841659,0.66860848;0.74054219,0.66841659,0.16860848;0.24054219,0.33158341,0.33139152;0.1302689,0.090750289,0.83036247;0.6302689,0.90924971,0.66963753;0.8697311,0.90924971,0.16963753;0.3697311,0.090750289,0.33036247;0.75551462,0.15651998,0.89916367;0.25551462,0.84348002,0.60083633;0.24448538,0.84348002,0.10083633;0.74448538,0.15651998,0.39916367;0.096422025,0.20858488,0.012214554;0.59642202,0.79141512,0.48778545;0.90357798,0.79141512,0.98778545;0.40357798,0.20858488,0.51221455;0.70988874,0.32938824,0.66140395;0.20988874,0.67061176,0.83859605;0.29011126,0.67061176,0.33859605;0.79011126,0.32938824,0.16140395;0.9089914,0.20311806,0.61428923;0.4089914,0.79688194,0.88571077;0.091008604,0.79688194,0.38571077;0.5910086,0.20311806,0.11428923;0.99348411,0.38374776,0.61673355;0.49348411,0.61625224,0.88326645;0.0065158893,0.61625224,0.38326645;0.50651589,0.38374776,0.11673355;0.81162727,0.48240948,0.92410387;0.31162727,0.51759052,0.57589613;0.18837273,0.51759052,0.075896129;0.68837273,0.48240948,0.42410387;0.40384664,0.38029956,0.81391611;0.90384664,0.61970044,0.68608389;0.59615336,0.61970044,0.18608389;0.096153357,0.38029956,0.31391611;0.19896537,0.0031484583,0.81207244;0.69896537,0.99685154,0.68792756;0.80103463,0.99685154,0.18792756;0.30103463,0.0031484583,0.31207244;0.61332114,0.10700875,0.91976026;0.11332114,0.89299125,0.58023974;0.38667886,0.89299125,0.080239737;0.88667886,0.10700875,0.41976026;0.14981895,0.18886063,0.09711255;0.64981895,0.81113937,0.40288745;0.85018105,0.81113937,0.90288745;0.35018105,0.18886063,0.59711255;0.90070105,0.29236575,0.68047226;0.40070105,0.70763425,0.81952774;0.099298949,0.70763425,0.31952774;0.59929895,0.29236575,0.18047226;0.0078031797,0.24478538,0.86576808;0.50780318,0.75521462,0.63423192;0.99219682,0.75521462,0.13423192;0.49219682,0.24478538,0.36576808
Bravais_lattice_orig=MCL
lattice_variation_orig=MCL
lattice_system_orig=monoclinic
Pearson_symbol_orig=mP60
Bravais_lattice_relax=MCL
lattice_variation_relax=MCL
lattice_system_relax=monoclinic
Pearson_symbol_relax=mP60
crystal_family_orig=monoclinic
crystal_system_orig=monoclinic
crystal_class_orig=monoclinic-prismatic
point_group_Hermann_Mauguin_orig=2/m
point_group_Schoenflies_orig=C_2h
point_group_orbifold_orig=2*
point_group_type_orig=centrosymmetric
point_group_order_orig=4
point_group_structure_orig=2_x_cyclic
Bravais_lattice_lattice_type_orig=MCL
Bravais_lattice_lattice_variation_type_orig=MCL
Bravais_lattice_lattice_system_orig=monoclinic
Bravais_superlattice_lattice_type_orig=MCL
Bravais_superlattice_lattice_variation_type_orig=MCL
Bravais_superlattice_lattice_system_orig=monoclinic
Pearson_symbol_superlattice_orig=mP60
reciprocal_geometry_orig=0.90935785,0.56145333,0.49071422,97.021121,90,90
reciprocal_volume_cell_orig=0.248661
reciprocal_lattice_type_orig=MCL
reciprocal_lattice_variation_type_orig=MCL
Wyckoff_letters_orig=e,e,e,e,e;e,e,e;e,e,e,e,e;e;e
Wyckoff_multiplicities_orig=4,4,4,4,4;4,4,4;4,4,4,4,4;4;4
Wyckoff_site_symmetries_orig=1,1,1,1,1;1,1,1;1,1,1,1,1;1;1
crystal_family=monoclinic
crystal_system=monoclinic
crystal_class=monoclinic-prismatic
point_group_Hermann_Mauguin=2/m
point_group_Schoenflies=C_2h
point_group_orbifold=2*
point_group_type=centrosymmetric
point_group_order=4
point_group_structure=2_x_cyclic
Bravais_lattice_lattice_type=MCL
Bravais_lattice_lattice_variation_type=MCL
Bravais_lattice_lattice_system=monoclinic
Bravais_superlattice_lattice_type=MCL
Bravais_superlattice_lattice_variation_type=MCL
Bravais_superlattice_lattice_system=monoclinic
Pearson_symbol_superlattice=mP60
reciprocal_geometry=0.89539541,0.55370201,0.48316394,96.802491,90,90
reciprocal_volume_cell=0.237858
reciprocal_lattice_type=MCL
reciprocal_lattice_variation_type=MCL
Wyckoff_letters=e,e,e,e,e;e,e,e;e,e,e,e,e;e;e
Wyckoff_multiplicities=4,4,4,4,4;4,4,4;4,4,4,4,4;4;4
Wyckoff_site_symmetries=1,1,1,1,1;1,1,1;1,1,1,1,1;1;1
aflow_prototype_label_orig=A5B3C5DE_mP60_14_5e_3e_5e_e_e
aflow_prototype_params_list_orig=a,b/a,c/a,beta,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,x11,y11,z11,x12,y12,z12,x13,y13,z13,x14,y14,z14,x15,y15,z15
aflow_prototype_params_values_orig=16.0626,0.43016075,0.80316387,135.8367,0.60045479,0.11851007,0.69742914,0.66810195,0.73699299,0.83598882,0.9112189,0.86875773,0.080626913,0.84525354,0.24933504,0.94437229,0.79274035,0.90249998,0.77742778,0.66901966,0.29499943,0.012935098,0.79609983,0.093602018,0.18579598,0.61423348,0.0070813036,0.0025444251,0.51320414,0.18902961,0.58765619,0.61918388,0.58987367,0.80512078,0.99938328,0.79823365,0.18824622,0.89621073,0.39335067,0.97487427,0.81299742,0.84733416,0.71160223,0.70612715,0.10179702,0.028897553,0.75516253,0.99323336,0.88832198
aflow_prototype_label_relax=A5B3C5DE_mP60_14_5e_3e_5e_e_e
aflow_prototype_params_list_relax=a,b/a,c/a,beta,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,x11,y11,z11,x12,y12,z12,x13,y13,z13,x14,y14,z14,x15,y15,z15
aflow_prototype_params_values_relax=16.3298,0.42971745,0.8019939,135.9806,0.60300629,0.11737261,0.70164708,0.66841659,0.74054219,0.83702506,0.90924971,0.8697311,0.078887246,0.84348002,0.24448538,0.94431635,0.79141512,0.90357798,0.77920056,0.67061176,0.29011126,0.0092078118,0.79688194,0.091008604,0.18259271,0.61625224,0.0065158893,0.9995187,0.51759052,0.18837273,0.59348665,0.61970044,0.59615336,0.80578433,0.99685154,0.80103463,0.1847791,0.89299125,0.38667886,0.97323099,0.81113937,0.85018105,0.71402682,0.70763425,0.099298949,0.02716199,0.75521462,0.99219682,0.88944654
bader_net_charges=0.7920,0.7920,0.7920,0.7920,0.8013,0.8013,0.8013,0.8013,0.8256,0.8256,0.8256,0.8256,0.8069,0.8069,0.8069,0.8069,0.7744,0.7744,0.7744,0.7744,-0.3766,-0.3766,-0.3766,-0.3766,-0.3540,-0.3540,-0.3540,-0.3540,-0.3716,-0.3716,-0.3716,-0.3716,-1.1207,-1.1207,-1.1207,-1.1207,-1.1219,-1.1219,-1.1219,-1.1219,-1.1058,-1.1058,-1.1058,-1.1058,-1.1037,-1.1037,-1.1037,-1.1037,-1.1254,-1.1254,-1.1254,-1.1254,1.2487,1.2487,1.2487,1.2487,1.4308,1.4308,1.4308,1.4308
bader_atomic_volumes=13.2460,13.2460,13.2460,13.2460,13.6682,13.6682,13.6682,13.6682,13.2085,13.2085,13.2085,13.2085,13.2765,13.2765,13.2765,13.2765,13.5964,13.5962,13.5962,13.5962,12.7379,12.7379,12.7379,12.7379,11.6828,11.6828,11.6828,11.6828,12.5327,12.5327,12.5325,12.5325,24.5533,24.5536,24.5536,24.5533,25.0952,25.0952,25.0952,25.0952,24.4180,24.4180,24.4180,24.4180,25.6260,25.6242,25.6242,25.6260,24.8864,24.8864,24.8864,24.8864,17.0662,17.0662,17.0662,17.0662,15.1191,15.1191,15.1191,15.1193
files=AECCAR0.static.xz,AECCAR2.static.xz,C5H3O5P1W1_ICSD_163079.cif,C5H3O5P1W1_ICSD_163079_Bader_10_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_10_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_10_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_10_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_10_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_20_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_20_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_20_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_20_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_20_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_25_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_25_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_25_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_25_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_25_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_30_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_30_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_30_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_30_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_30_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_33_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_33_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_33_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_33_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_33_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_40_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_40_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_40_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_40_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_40_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_50_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_50_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_50_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_50_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_50_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_60_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_60_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_60_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_60_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_60_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_67_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_67_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_67_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_67_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_67_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_75_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_75_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_75_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_75_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_75_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_80_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_80_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_80_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_80_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_80_W.jvxl,C5H3O5P1W1_ICSD_163079_Bader_90_C.jvxl,C5H3O5P1W1_ICSD_163079_Bader_90_H.jvxl,C5H3O5P1W1_ICSD_163079_Bader_90_O.jvxl,C5H3O5P1W1_ICSD_163079_Bader_90_P.jvxl,C5H3O5P1W1_ICSD_163079_Bader_90_W.jvxl,C5H3O5P1W1_ICSD_163079_abader.out,C5H3O5P1W1_ICSD_163079_banddos.png,C5H3O5P1W1_ICSD_163079_bandsdata.json.xz,C5H3O5P1W1_ICSD_163079_corner.cif,C5H3O5P1W1_ICSD_163079_dos.png,C5H3O5P1W1_ICSD_163079_dos_C_1.png,C5H3O5P1W1_ICSD_163079_dos_C_13.png,C5H3O5P1W1_ICSD_163079_dos_C_17.png,C5H3O5P1W1_ICSD_163079_dos_C_5.png,C5H3O5P1W1_ICSD_163079_dos_C_9.png,C5H3O5P1W1_ICSD_163079_dos_H_21.png,C5H3O5P1W1_ICSD_163079_dos_H_25.png,C5H3O5P1W1_ICSD_163079_dos_H_29.png,C5H3O5P1W1_ICSD_163079_dos_O_33.png,C5H3O5P1W1_ICSD_163079_dos_O_37.png,C5H3O5P1W1_ICSD_163079_dos_O_41.png,C5H3O5P1W1_ICSD_163079_dos_O_45.png,C5H3O5P1W1_ICSD_163079_dos_O_49.png,C5H3O5P1W1_ICSD_163079_dos_P_53.png,C5H3O5P1W1_ICSD_163079_dos_W_57.png,C5H3O5P1W1_ICSD_163079_dosdata.json.xz,C5H3O5P1W1_ICSD_163079_sconv.cif,C5H3O5P1W1_ICSD_163079_sconv_corner.cif,C5H3O5P1W1_ICSD_163079_sprim.cif,C5H3O5P1W1_ICSD_163079_sprim_corner.cif,C5H3O5P1W1_ICSD_163079_structure_relax.json,C5H3O5P1W1_ICSD_163079_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:19ebe1bd1a4c3c5c.json,aflow:19ebe1bd1a4c3c5c.out,aflowlib.json,aflowlib.out,bz_C5H3O5P1W1_ICSD_163079.png,edata.bands.json,edata.bands.out,edata.orig.json,edata.orig.out,edata.relax.json,edata.relax.out,index.php
node_CPU_Model=Intel(R)_Xeon(R)_CPU_E5-2698_v3_@_2.30GHz
node_CPU_Cores=32
node_CPU_MHz=1198
node_RAM_GB=126
aflow_version=aflow3.1.204
catalog=ICSD
aflowlib_version=3.2.11
aflowlib_date=20180730_07:21:00_GMT-4,20180730_14:44:48_GMT-4,20210901_09:36:55_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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