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/Ru_pvMg_pv/76
auid=aflow:1caf18af3b4ecf78
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.28
compound=Mg3Ru1
prototype=76
nspecies=2
natoms=4
natoms_orig=4
composition=3,1
density=3.95291
density_orig=-5.91459e+30
scintillation_attenuation_length=2.9805
stoichiometry=0.75,0.25
species=Mg,Ru
species_pp=Mg_pv,Ru_pv
dft_type=PAW_PBE
species_pp_version=Mg_pv:PAW_PBE:06Sep2000,Ru_pv:PAW_PBE:06Sep2000
species_pp_ZVAL=8,14
species_pp_AUID=393ee52ce57367b8,a3d039d8d88a4a86
valence_cell_iupac=14
valence_cell_std=14
volume_cell=73.0876
volume_atom=18.2719
volume_cell_orig=83.4925
volume_atom_orig=20.8731
pressure=0
stress_tensor=6.15,0,0,0,1.07,0,0,0,1.07
pressure_residual=2.76
Pulay_stress=0
geometry=3.346555,3.346555,6.526016,90,90,90
geometry_orig=3.469012,3.469012,6.938024,90,90,90
energy_cell=-13.9231
energy_atom=-3.48077
energy_cutoff=345.2
delta_electronic_energy_convergence=5.32334e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=13,13,6
kpoints=13,13,6
enthalpy_cell=-13.9231
enthalpy_atom=-3.48077
eentropy_cell=0.0010062
eentropy_atom=0.00025155
enthalpy_formation_cell=0.128698
enthalpy_formation_atom=0.0321745
entropic_temperature=-663.962
PV_cell=0
PV_atom=0
spin_cell=-9e-06
spin_atom=-2.25e-06
spinD=0,0,0,0
stoich=0.7500 0.2500
calculation_time=2066.15
calculation_memory=81.77
calculation_cores=1
nbondxx=2.7316,2.7322,3.3466
sg=P4/mmm #123,P4/mmm #123,P4/mmm #123
sg2=P4/mmm #123,P4/mmm #123,P4/mmm #123
spacegroup_orig=123
spacegroup_relax=123
forces=0,0,0;-0.010006,0,0;0.010006,0,0;0,0,0
positions_cartesian=3.26301,0,0;1.36582,1.67328,-1.67328;5.1602,1.67328,-1.67328;0,0,0
positions_fractional=0,0,0.5;0.5,0.5,0.20928799;0.5,0.5,0.79071201;0,0,0
Bravais_lattice_orig=TET
lattice_variation_orig=TET
lattice_system_orig=tetragonal
Pearson_symbol_orig=tP4
Bravais_lattice_relax=TET
lattice_variation_relax=TET
lattice_system_relax=tetragonal
Pearson_symbol_relax=tP4
crystal_family_orig=tetragonal
crystal_system_orig=tetragonal
crystal_class_orig=ditetragonal-dipyramidal
point_group_Hermann_Mauguin_orig=4/mmm
point_group_Schoenflies_orig=D_4h
point_group_orbifold_orig=*422
point_group_type_orig=centrosymmetric
point_group_order_orig=16
point_group_structure_orig=2_x_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=BCC
Bravais_superlattice_lattice_variation_type_orig=BCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cI2
reciprocal_geometry_orig=1.8112,1.8112,0.90562,90,90,90
reciprocal_volume_cell_orig=2.97093
reciprocal_lattice_type_orig=TET
reciprocal_lattice_variation_type_orig=TET
Wyckoff_letters_orig=b,h;a
Wyckoff_multiplicities_orig=1,2;1
Wyckoff_site_symmetries_orig=4/mmm,4mm;4/mmm
crystal_family=tetragonal
crystal_system=tetragonal
crystal_class=ditetragonal-dipyramidal
point_group_Hermann_Mauguin=4/mmm
point_group_Schoenflies=D_4h
point_group_orbifold=*422
point_group_type=centrosymmetric
point_group_order=16
point_group_structure=2_x_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=tP4
reciprocal_geometry=1.8775,1.8775,0.96279,90,90,90
reciprocal_volume_cell=3.39387
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=b,h;a
Wyckoff_multiplicities=1,2;1
Wyckoff_site_symmetries=4/mmm,4mm;4/mmm
aflow_prototype_label_orig=A3B_tP4_123_bh_a
aflow_prototype_params_list_orig=a,c/a,z3
aflow_prototype_params_values_orig=3.469,2,0.75
aflow_prototype_label_relax=A3B_tP4_123_bh_a
aflow_prototype_params_list_relax=a,c/a,z3
aflow_prototype_params_values_relax=3.3466,1.95004,0.790712
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,OUTCAR.relax.xz,POSCAR.orig,POSCAR.relax2,Ru_pvMg_pv.76.cif,Ru_pvMg_pv.76_corner.cif,Ru_pvMg_pv.76_sconv.cif,Ru_pvMg_pv.76_sconv_corner.cif,Ru_pvMg_pv.76_sprim.cif,Ru_pvMg_pv.76_sprim_corner.cif,Ru_pvMg_pv.76_structure_relax.json,Ru_pvMg_pv.76_structure_relax1.json,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
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200426_21:04:56_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,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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