AFLOW REST-API V1.0
Frisco Rose - Richard Taylor - Ohad Levy - Cormac Toher - Marco Buongiorno Nardelli - Stefano Curtarolo - 2022 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/LIB2_RAW/CoW_pv/613
auid=aflow:7c14e45740f66a35
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.34
compound=Co7W6
prototype=613
nspecies=2
natoms=13
natoms_orig=13
composition=7,6
density=15.098
density_orig=15.0776
scintillation_attenuation_length=0.597373
stoichiometry=0.538461538,0.461538462
species=Co,W
species_pp=Co,W_pv
dft_type=PAW_PBE
species_pp_version=Co:PAW_PBE:06Sep2000,W_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=9,12
species_pp_AUID=9c4653e42c9f870b,cad81c4b63d2d96e
valence_cell_iupac=71
valence_cell_std=99
volume_cell=166.696
volume_atom=12.8228
volume_cell_orig=166.921
volume_atom_orig=12.8401
pressure=0
stress_tensor=0.17,0,0,0,0.15,0,0,0,0.15
pressure_residual=0.16
Pulay_stress=0
geometry=8.967013,8.967013,8.967013,30.70513,30.70513,30.70513
geometry_orig=8.963856,8.963856,8.963856,30.74508,30.74508,30.74508
energy_cell=-127.975
energy_atom=-9.84423
energy_cutoff=375.2
delta_electronic_energy_convergence=1.70694e-08
delta_electronic_energy_threshold=1e-06
kpoints_relax=8,8,8
kpoints=8,8,8
enthalpy_cell=-127.975
enthalpy_atom=-9.84423
eentropy_cell=-0.00508493
eentropy_atom=-0.000391148
enthalpy_formation_cell=-0.486007
enthalpy_formation_atom=-0.0373852
entropic_temperature=628.579
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
stoich=0.5385 0.4615
calculation_time=10963.6
calculation_memory=533.31
calculation_cores=32
nbondxx=2.3726,2.5896,2.5478
sg=R-3m #166,R-3m #166,R-3m #166
sg2=R-3m #166,R-3m #166,R-3m #166
spacegroup_orig=166
spacegroup_relax=166
forces=-0.000143,0,0.000394;-4.5e-05,-0.000357,-0.000216;-4.5e-05,0.000357,-0.000216;0.000143,0,-0.000394;4.5e-05,-0.000357,0.000216;4.5e-05,0.000357,0.000216;0,0,0;-0.000442,0,-7.1e-05;0.000442,0,7.1e-05;-0.002841,0,-0.000457;0.002841,0,0.000457;0.003108,0,0.0005;-0.003108,0,-0.0005
positions_cartesian=10.92607,0,0.36742;10.59951,1.18779,2.39865;10.59951,-1.18779,2.39865;14.36229,0,3.69817;14.68885,1.18779,1.66694;14.68885,-1.18779,1.66694;12.64418,0,2.0328;1.25776,0,0.20221;24.03061,0,3.86338;3.87915,0,0.62365;21.40921,0,3.44195;8.45883,0,1.35992;16.82953,0,2.70567
positions_fractional=0.59022189,0.59022189,0.089907334;0.089907334,0.59022189,0.59022189;0.59022189,0.089907334,0.59022189;0.40977811,0.40977811,0.91009267;0.40977811,0.91009267,0.40977811;0.91009267,0.40977811,0.40977811;0.5,0.5,0.5;0.0497366,0.0497366,0.0497366;0.9502634,0.9502634,0.9502634;0.15339667,0.15339667,0.15339667;0.84660333,0.84660333,0.84660333;0.33449509,0.33449509,0.33449509;0.66550491,0.66550491,0.66550491
Bravais_lattice_orig=RHL
lattice_variation_orig=RHL1
lattice_system_orig=rhombohedral
Pearson_symbol_orig=hR13
Bravais_lattice_relax=RHL
lattice_variation_relax=RHL1
lattice_system_relax=rhombohedral
Pearson_symbol_relax=hR13
crystal_family_orig=hexagonal
crystal_system_orig=trigonal
crystal_class_orig=ditrigonal-scalahedral
point_group_Hermann_Mauguin_orig=-3m
point_group_Schoenflies_orig=D_3d
point_group_orbifold_orig=2*3
point_group_type_orig=centrosymmetric
point_group_order_orig=12
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=RHL
Bravais_lattice_lattice_variation_type_orig=RHL1
Bravais_lattice_lattice_system_orig=rhombohedral
Bravais_superlattice_lattice_type_orig=RHL
Bravais_superlattice_lattice_variation_type_orig=RHL1
Bravais_superlattice_lattice_system_orig=rhombohedral
Pearson_symbol_superlattice_orig=hR13
reciprocal_geometry_orig=1.5462,1.5462,1.5462,117.53,117.53,117.53
reciprocal_volume_cell_orig=1.48603
reciprocal_lattice_type_orig=RHL
reciprocal_lattice_variation_type_orig=RHL2
Wyckoff_letters_orig=h,a;c,c,c
Wyckoff_multiplicities_orig=6,1;2,2,2
Wyckoff_site_symmetries_orig=.m,-3m;3m,3m,3m
crystal_family=hexagonal
crystal_system=trigonal
crystal_class=ditrigonal-scalahedral
point_group_Hermann_Mauguin=-3m
point_group_Schoenflies=D_3d
point_group_orbifold=2*3
point_group_type=centrosymmetric
point_group_order=12
point_group_structure=dihedral
Bravais_lattice_lattice_type=RHL
Bravais_lattice_lattice_variation_type=RHL1
Bravais_lattice_lattice_system=rhombohedral
Bravais_superlattice_lattice_type=RHL
Bravais_superlattice_lattice_variation_type=RHL1
Bravais_superlattice_lattice_system=rhombohedral
Pearson_symbol_superlattice=hR13
reciprocal_geometry=1.5476,1.5476,1.5476,117.54,117.54,117.54
reciprocal_volume_cell=1.48804
reciprocal_lattice_type=RHL
reciprocal_lattice_variation_type=RHL2
Wyckoff_letters=h,a;c,c,c
Wyckoff_multiplicities=6,1;2,2,2
Wyckoff_site_symmetries=.m,-3m;3m,3m,3m
aflow_prototype_label_orig=A7B6_hR13_166_ah_3c
aflow_prototype_params_list_orig=a,c/a,x2,x3,x4,x5,z5
aflow_prototype_params_values_orig=4.75256,5.38675,0.549899,0.653518,0.834225,0.0900941,0.589532
aflow_prototype_label_relax=A7B6_hR13_166_ah_3c
aflow_prototype_params_list_relax=a,c/a,x2,x3,x4,x5,z5
aflow_prototype_params_values_relax=4.74816,5.39431,0.450263,0.346603,0.165505,0.909778,0.410093
ael_stiffness_tensor=
ael_compliance_tensor=
files=CONTCAR.relax,CONTCAR.relax.abinit,CONTCAR.relax.aims,CONTCAR.relax.qe,CONTCAR.relax.vasp,CONTCAR.relax1,CONTCAR.relax2,CoW_pv.613.cif,CoW_pv.613_corner.cif,CoW_pv.613_sconv.cif,CoW_pv.613_sconv_corner.cif,CoW_pv.613_sprim.cif,CoW_pv.613_sprim_corner.cif,CoW_pv.613_structure_relax.json,CoW_pv.613_structure_relax1.json,KPOINTS.relax,LOCK,OUTCAR.relax.xz,POSCAR.orig,POSCAR.relax2,aflow.agroup.orig.json.xz,aflow.agroup.orig.out.xz,aflow.agroup.relax.json.xz,aflow.agroup.relax.out.xz,aflow.fgroup.orig.json.xz,aflow.fgroup.orig.out.xz,aflow.fgroup.relax.json.xz,aflow.fgroup.relax.out.xz,aflow.iatoms.orig.json.xz,aflow.iatoms.orig.out.xz,aflow.iatoms.relax.json.xz,aflow.iatoms.relax.out.xz,aflow.in,aflow.pgroup.orig.json.xz,aflow.pgroup.orig.out.xz,aflow.pgroup.relax.json.xz,aflow.pgroup.relax.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.orig.json.xz,aflow.pgroupk.orig.out.xz,aflow.pgroupk.relax.json.xz,aflow.pgroupk.relax.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.qmvasp.out,edata.orig.json,edata.orig.out,edata.relax.json,edata.relax.out
aflow_version=aflow30215
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_02:42:40_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,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,energy_cell,energy_atom,energy_cutoff,delta_electronic_energy_convergence,delta_electronic_energy_threshold,kpoints_relax,kpoints,enthalpy_cell,enthalpy_atom,eentropy_cell,eentropy_atom,enthalpy_formation_cell,enthalpy_formation_atom,entropic_temperature,PV_cell,PV_atom,spin_cell,spin_atom,spinD,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,ael_stiffness_tensor,ael_compliance_tensor,files,aflow_version,catalog,aflowlib_version,aflowlib_date,keywords,aapi
aapi=1.0


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The data included within the aflowlib.org repository is free.
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