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/LIB2_RAW/Mg_pvSe/678.BA
auid=aflow:be094bdf97db61be
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=Mg5Se7
prototype=678.BA
nspecies=2
natoms=12
natoms_orig=12
composition=5,7
density=3.65968
density_orig=4.36152
scintillation_attenuation_length=3.44895
stoichiometry=0.416666667,0.583333333
species=Mg,Se
species_pp=Mg_pv,Se
dft_type=PAW_PBE
species_pp_version=Mg_pv:PAW_PBE:06Sep2000,Se:PAW_PBE:06Sep2000
species_pp_ZVAL=8,6
species_pp_AUID=393ee52ce57367b8,40060a482797271e
valence_cell_iupac=52
valence_cell_std=52
volume_cell=305.931
volume_atom=25.4943
volume_cell_orig=256.702
volume_atom_orig=21.3918
pressure=0
stress_tensor=0.02,0,0,0,0.02,0,0,0,0.08
pressure_residual=0.04
Pulay_stress=0
geometry=7.89882,7.89882,7.89882,97.24843,97.24843,138.3878
geometry_orig=7.043097,7.043097,7.043097,102.9617,102.9617,123.4631
energy_cell=-38.0372
energy_atom=-3.16977
energy_cutoff=371.8
delta_electronic_energy_convergence=-2.07863e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=9,9,9
kpoints=9,9,9
enthalpy_cell=-38.0372
enthalpy_atom=-3.16977
eentropy_cell=0.00021934
eentropy_atom=1.82783e-05
enthalpy_formation_cell=-5.6912
enthalpy_formation_atom=-0.474266
entropic_temperature=8103.18
PV_cell=0
PV_atom=0
spin_cell=3.1e-06
spin_atom=2.58333e-07
spinD=-0,-0,-0,-0,-0,0,-0,-0,0,0,0,0
stoich=0.4167 0.5833
calculation_time=5446.42
calculation_memory=1172.02
calculation_cores=32
nbondxx=3.4509,2.5212,2.5767
sg=I4mm #107,I4mm #107,I4mm #107
sg2=I4mm #107,I4mm #107,I4mm #107
spacegroup_orig=107
spacegroup_relax=107
forces=-0,-0,-0.001115;0.000857,-0.000857,0.002116;-0.000857,0.000857,0.002116;-0.000857,-0.000857,0.002116;0.000857,0.000857,0.002116;-0,-0,-0.001632;0,-0,-0.003333;-0,0,-0.003333;-0.000875,0,0.000238;0.000875,0,0.000238;0,0.000875,0.000238;0,-0.000875,0.000238
positions_cartesian=0,0,5.07879;-1.85887,1.85887,2.84311;1.85887,-1.85887,2.84311;1.85887,1.85887,2.84311;3.36221,3.36221,0.0374;0,0,1.9886;5.22108,-0,1.81609;-0,5.22108,1.81609;-2.57639,5.22108,1.77685;2.57639,5.22108,1.77685;5.22108,2.57639,1.77685;5.22108,-2.57639,1.77685
positions_fractional=0.90507898,0.90507898,0;0.68468107,0.32864871,-0;0.32864871,0.68468107,-0;0.68468107,0.68468107,0.35603235;0.32864871,0.32864871,0.64396765;0.35438472,0.35438472,0;0.32364217,0.82364217,0.5;0.82364217,0.32364217,0.5;0.8166481,0.069918861,0.25327076;0.8166481,0.56337734,0.74672924;0.56337734,0.8166481,0.74672924;0.069918861,0.8166481,0.25327076
Bravais_lattice_orig=BCT
lattice_variation_orig=BCT1
lattice_system_orig=tetragonal
Pearson_symbol_orig=tI24
Bravais_lattice_relax=BCT
lattice_variation_relax=BCT1
lattice_system_relax=tetragonal
Pearson_symbol_relax=tI24
crystal_family_orig=tetragonal
crystal_system_orig=tetragonal
crystal_class_orig=ditetragonal-pyramidal
point_group_Hermann_Mauguin_orig=4mm
point_group_Schoenflies_orig=C_4v
point_group_orbifold_orig=*44
point_group_type_orig=polar
point_group_order_orig=8
point_group_structure_orig=dihedral
Bravais_lattice_lattice_type_orig=BCT
Bravais_lattice_lattice_variation_type_orig=BCT1
Bravais_lattice_lattice_system_orig=tetragonal
Bravais_superlattice_lattice_type_orig=BCT
Bravais_superlattice_lattice_variation_type_orig=BCT1
Bravais_superlattice_lattice_system_orig=tetragonal
Pearson_symbol_superlattice_orig=tI24
reciprocal_geometry_orig=1.1832,1.1832,1.0129,64.658,64.658,50.685
reciprocal_volume_cell_orig=0.966296
reciprocal_lattice_type_orig=BCT
reciprocal_lattice_variation_type_orig=BCT2
Wyckoff_letters_orig=a,c;a,b,d
Wyckoff_multiplicities_orig=2,8;2,4,8
Wyckoff_site_symmetries_orig=4mm,..m;4mm,2mm.,.m.
crystal_family=tetragonal
crystal_system=tetragonal
crystal_class=ditetragonal-pyramidal
point_group_Hermann_Mauguin=4mm
point_group_Schoenflies=C_4v
point_group_orbifold=*44
point_group_type=polar
point_group_order=8
point_group_structure=dihedral
Bravais_lattice_lattice_type=BCT
Bravais_lattice_lattice_variation_type=BCT1
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=BCT
Bravais_superlattice_lattice_variation_type=BCT1
Bravais_superlattice_lattice_system=tetragonal
Pearson_symbol_superlattice=tI24
reciprocal_geometry=1.2711,1.2711,0.85095,70.445,70.445,39.111
reciprocal_volume_cell=0.810804
reciprocal_lattice_type=BCT
reciprocal_lattice_variation_type=BCT2
Wyckoff_letters=a,c;a,b,d
Wyckoff_multiplicities=2,8;2,4,8
Wyckoff_site_symmetries=4mm,..m;4mm,2mm.,.m.
aflow_prototype_label_orig=A5B7_tI24_107_ac_abd
aflow_prototype_params_list_orig=a,c/a,z1,z2,z3,x4,z4,x5,z5
aflow_prototype_params_values_orig=8.7725,0.760479,4.44089e-16,0.56,0.04,0.22,4.44089e-16,0.243,0.29
aflow_prototype_label_relax=A5B7_tI24_107_ac_abd
aflow_prototype_params_list_relax=a,c/a,z1,z2,z3,x4,z4,x5,z5
aflow_prototype_params_values_relax=10.4422,0.537377,0.905079,0.354385,0.823642,0.321984,0.00666489,0.253271,0.816648
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,Mg_pvSe.678.BA.cif,Mg_pvSe.678.BA_corner.cif,Mg_pvSe.678.BA_sconv.cif,Mg_pvSe.678.BA_sconv_corner.cif,Mg_pvSe.678.BA_sprim.cif,Mg_pvSe.678.BA_sprim_corner.cif,Mg_pvSe.678.BA_structure_relax.json,Mg_pvSe.678.BA_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
node_CPU_Model=Intel(R)_Xeon(R)_CPU_E5-2698_v3_@_2.30GHz
node_CPU_Cores=32
node_CPU_MHz=1201
node_RAM_GB=126
aflow_version=aflow3.1.203
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_04:33:41_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,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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The data included within the aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.
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