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/LIB2_RAW/Mn_pvP/239
auid=aflow:af650bfcc7c4e671
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Mn18P6
prototype=239
nspecies=2
natoms=24
natoms_orig=24
composition=18,6
density=7.28377
density_orig=7.04539
scintillation_attenuation_length=1.70939
stoichiometry=0.75,0.25
species=Mn,P
species_pp=Mn_pv,P
dft_type=PAW_PBE
species_pp_version=Mn_pv:PAW_PBE:07Sep2000,P:PAW_PBE:17Jan2003
species_pp_ZVAL=13,5
species_pp_AUID=99be850476e2dfb3,0df9932192e3546b
valence_cell_iupac=156
valence_cell_std=156
volume_cell=267.812
volume_atom=11.1588
volume_cell_orig=276.874
volume_atom_orig=11.5364
pressure=0
stress_tensor=-0.25,0,0,0,-0.25,0,0,0,-0.29
pressure_residual=-0.27
Pulay_stress=0
geometry=5.02957,5.02957,12.22469,90,90,120
geometry_orig=5.080218,5.080218,12.38757,90,90,120
energy_cell=-202.597
energy_atom=-8.44156
energy_cutoff=378
delta_electronic_energy_convergence=1.20635e-08
delta_electronic_energy_threshold=1e-06
kpoints_relax=10,10,3
kpoints=10,10,3
enthalpy_cell=-202.597
enthalpy_atom=-8.44156
eentropy_cell=-0.00117193
eentropy_atom=-4.88304e-05
enthalpy_formation_cell=-5.88964
enthalpy_formation_atom=-0.245402
entropic_temperature=5064.18
PV_cell=0
PV_atom=0
spin_cell=30.707
spin_atom=1.27946
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
stoich=0.7500 0.2500
calculation_time=23587.2
calculation_memory=1452.75
calculation_cores=12
nbondxx=2.4939,2.4828,3.5075
sg=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
sg2=P6_{3}/mmc #194,P6_{3}/mmc #194,P6_{3}/mmc #194
spacegroup_orig=194
spacegroup_relax=194
forces=0,0.000759,0;-0.000657,-0.00038,0;0.000657,-0.00038,0;0,-0.000759,0;0.000657,0.00038,0;-0.000657,0.00038,0;0,7e-05,0.000304;-6.1e-05,-3.5e-05,0.000304;6.1e-05,-3.5e-05,0.000304;0,7e-05,-0.000304;-6.1e-05,-3.5e-05,-0.000304;6.1e-05,-3.5e-05,-0.000304;0,-7e-05,-0.000304;6.1e-05,3.5e-05,-0.000304;-6.1e-05,3.5e-05,-0.000304;0,-7e-05,0.000304;6.1e-05,3.5e-05,0.000304;-6.1e-05,3.5e-05,0.000304;0,0,0;0,0,0;0,0,-9e-06;0,0,9e-06;0,0,-9e-06;0,0,9e-06
positions_cartesian=2.51479,-0.00896,0;1.26515,-2.17339,0;3.76442,-2.17339,0;2.51479,0.00896,6.11234;3.76442,2.17339,6.11234;1.26515,2.17339,6.11234;2.51479,2.90263,2.02492;1.25843,0.72656,2.02492;3.77114,0.72656,2.02492;2.51479,2.90263,10.19977;1.25843,0.72656,10.19977;3.77114,0.72656,10.19977;2.51479,-2.90263,4.08742;3.77114,-0.72656,4.08742;1.25843,-0.72656,4.08742;2.51479,-2.90263,8.13727;3.77114,-0.72656,8.13727;1.25843,-0.72656,8.13727;0,0,0;0,0,6.11234;2.51479,1.45191,8.18489;2.51479,1.45191,4.0398;2.51479,-1.45191,2.07254;2.51479,-1.45191,10.15215
positions_fractional=0.50102864,0.49897136,0;0.50102864,0.0020572867,0;0.99794271,0.49897136,0;0.49897136,0.50102864,0.5;0.49897136,0.99794271,0.5;0.0020572867,0.50102864,0.5;0.16680423,0.83319577,0.16564203;0.16680423,0.33360845,0.16564203;0.66639155,0.83319577,0.16564203;0.16680423,0.83319577,0.83435797;0.16680423,0.33360845,0.83435797;0.66639155,0.83319577,0.83435797;0.83319577,0.16680423,0.33435797;0.83319577,0.66639155,0.33435797;0.33360845,0.16680423,0.33435797;0.83319577,0.16680423,0.66564203;0.83319577,0.66639155,0.66564203;0.33360845,0.16680423,0.66564203;0,0,0;0,0,0.5;0.33333333,0.66666667,0.66953751;0.33333333,0.66666667,0.33046249;0.66666667,0.33333333,0.16953751;0.66666667,0.33333333,0.83046249
Bravais_lattice_orig=HEX
lattice_variation_orig=HEX
lattice_system_orig=hexagonal
Pearson_symbol_orig=hP24
Bravais_lattice_relax=HEX
lattice_variation_relax=HEX
lattice_system_relax=hexagonal
Pearson_symbol_relax=hP24
crystal_family_orig=hexagonal
crystal_system_orig=hexagonal
crystal_class_orig=dihexagonal-dipyramidal
point_group_Hermann_Mauguin_orig=6/mmm
point_group_Schoenflies_orig=D_6h
point_group_orbifold_orig=*622
point_group_type_orig=centrosymmetric
point_group_order_orig=24
point_group_structure_orig=2_x_dihedral
Bravais_lattice_lattice_type_orig=HEX
Bravais_lattice_lattice_variation_type_orig=HEX
Bravais_lattice_lattice_system_orig=hexagonal
Bravais_superlattice_lattice_type_orig=HEX
Bravais_superlattice_lattice_variation_type_orig=HEX
Bravais_superlattice_lattice_system_orig=hexagonal
Pearson_symbol_superlattice_orig=hP6
reciprocal_geometry_orig=1.4281,1.4281,0.50722,90,90,60
reciprocal_volume_cell_orig=0.895897
reciprocal_lattice_type_orig=HEX
reciprocal_lattice_variation_type_orig=HEX
Wyckoff_letters_orig=h,k;b,f
Wyckoff_multiplicities_orig=6,12;2,4
Wyckoff_site_symmetries_orig=mm2,.m.;-6m2,3m.
crystal_family=hexagonal
crystal_system=hexagonal
crystal_class=dihexagonal-dipyramidal
point_group_Hermann_Mauguin=6/mmm
point_group_Schoenflies=D_6h
point_group_orbifold=*622
point_group_type=centrosymmetric
point_group_order=24
point_group_structure=2_x_dihedral
Bravais_lattice_lattice_type=HEX
Bravais_lattice_lattice_variation_type=HEX
Bravais_lattice_lattice_system=hexagonal
Bravais_superlattice_lattice_type=HEX
Bravais_superlattice_lattice_variation_type=HEX
Bravais_superlattice_lattice_system=hexagonal
Pearson_symbol_superlattice=hP24
reciprocal_geometry=1.4425,1.4425,0.51398,90,90,60
reciprocal_volume_cell=0.92621
reciprocal_lattice_type=HEX
reciprocal_lattice_variation_type=HEX
Wyckoff_letters=h,k;b,f
Wyckoff_multiplicities=6,12;2,4
Wyckoff_site_symmetries=mm2,.m.;-6m2,3m.
aflow_prototype_label_orig=A3B_hP24_194_hk_bf
aflow_prototype_params_list_orig=a,c/a,z2,x3,x4,z4
aflow_prototype_params_values_orig=5.0802,2.43841,0.416667,0.5,0.166667,0.916667
aflow_prototype_label_relax=A3B_hP24_194_hk_bf
aflow_prototype_params_list_relax=a,c/a,z2,x3,x4,z4
aflow_prototype_params_values_relax=5.0296,2.43055,0.919538,0.501029,0.166804,0.084358
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,KPOINTS.relax,LOCK,Mn_pvP.239.cif,Mn_pvP.239_corner.cif,Mn_pvP.239_sconv.cif,Mn_pvP.239_sconv_corner.cif,Mn_pvP.239_sprim.cif,Mn_pvP.239_sprim_corner.cif,Mn_pvP.239_structure_relax.json,Mn_pvP.239_structure_relax1.json,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=aflow30362
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_05:37:36_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
Disclaimer
The data included within the aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.
AFLOW and AFLOWLIB.ORG come with ABSOLUTELY NO WARRANTY, to the extent permitted by applicable law.