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/In_dP/448
auid=aflow:b2f2fef303e1e56c
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.35
compound=In2P2
prototype=448
nspecies=2
natoms=4
natoms_orig=4
composition=2,2
density=5.68411
density_orig=5.8025
scintillation_attenuation_length=2.02319
stoichiometry=0.5,0.5
species=In,P
species_pp=In_d,P
dft_type=PAW_PBE
species_pp_version=In_d:PAW_PBE:06Sep2000,P:PAW_PBE:17Jan2003
species_pp_ZVAL=13,5
species_pp_AUID=5ce1eee07a5df3a7,0df9932192e3546b
valence_cell_iupac=16
valence_cell_std=16
volume_cell=85.1836
volume_atom=21.2959
volume_cell_orig=83.4456
volume_atom_orig=20.8614
pressure=0
stress_tensor=-0.87,0,0,0,-2.44,0.68,0,0.68,-0.7
pressure_residual=-1.34
Pulay_stress=0
geometry=3.919287,3.927193,6.779848,54.71555,90,90
geometry_orig=3.323764,4.711533,5.328574,90,90,90
energy_cell=-16.1691
energy_atom=-4.04226
energy_cutoff=378
delta_electronic_energy_convergence=4.84019e-05
delta_electronic_energy_threshold=0.0001
kpoints_relax=10,17,9
kpoints=10,17,9
enthalpy_cell=-16.1691
enthalpy_atom=-4.04226
eentropy_cell=-4.33e-05
eentropy_atom=-1.0825e-05
enthalpy_formation_cell=-0.078477
enthalpy_formation_atom=-0.0196192
entropic_temperature=328.461
PV_cell=0
PV_atom=0
spin_cell=0
spin_atom=0
spinD=0,0,0,0
stoich=0.5000 0.5000
calculation_time=5133.01
calculation_memory=540.37
calculation_cores=12
nbondxx=3.8657,2.7675,3.8668
sg=P2_{1}/m #11,I4/mmm #139,I4/mmm #139
sg2=P2_{1}/m #11,P2_{1}/m #11,P2_{1}/m #11
spacegroup_orig=11
spacegroup_relax=11
forces=0,0.008381,-0.010129;0,-0.008381,0.010129;0,-0.036422,-0.026897;0,0.036422,0.026897
positions_cartesian=2.93946,2.90222,1.38666;0.97982,4.95233,4.13196;2.93946,2.98327,4.15295;0.97982,4.87128,1.36567
positions_fractional=0.75,0.48739099,0.25160527;0.25,0.51260901,0.74839473;0.75,0.0081373309,0.75147471;0.25,0.99186267,0.24852529
Bravais_lattice_orig=MCL
lattice_variation_orig=MCL
lattice_system_orig=monoclinic
Pearson_symbol_orig=mP4
Bravais_lattice_relax=MCL
lattice_variation_relax=MCL
lattice_system_relax=monoclinic
Pearson_symbol_relax=mP4
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=ORC
Bravais_lattice_lattice_variation_type_orig=ORC
Bravais_lattice_lattice_system_orig=orthorhombic
Bravais_superlattice_lattice_type_orig=MCL
Bravais_superlattice_lattice_variation_type_orig=MCL
Bravais_superlattice_lattice_system_orig=monoclinic
Pearson_symbol_superlattice_orig=mP4
reciprocal_geometry_orig=1.8904,1.3336,1.1791,90,90,90
reciprocal_volume_cell_orig=2.9726
reciprocal_lattice_type_orig=ORC
reciprocal_lattice_variation_type_orig=ORC
Wyckoff_letters_orig=e;e
Wyckoff_multiplicities_orig=2;2
Wyckoff_site_symmetries_orig=m;m
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=TET
Bravais_lattice_lattice_variation_type=TET
Bravais_lattice_lattice_system=tetragonal
Bravais_superlattice_lattice_type=ORC
Bravais_superlattice_lattice_variation_type=ORC
Bravais_superlattice_lattice_system=orthorhombic
Pearson_symbol_superlattice=oP4
reciprocal_geometry=1.6031,1.96,1.1353,125.28,90,90
reciprocal_volume_cell=2.91195
reciprocal_lattice_type=TET
reciprocal_lattice_variation_type=TET
Wyckoff_letters=e;e
Wyckoff_multiplicities=2;2
Wyckoff_site_symmetries=m;m
aflow_prototype_label_orig=AB_mP4_11_e_e
aflow_prototype_params_list_orig=a,b/a,c/a,beta,x1,z1,x2,z2
aflow_prototype_params_values_orig=5.3286,0.884191,0.623766,90,0.7164,0.4176,0.1752,0.0372
aflow_prototype_label_relax=AB_mP4_11_e_e
aflow_prototype_params_list_relax=a,b/a,c/a,beta,x1,z1,x2,z2
aflow_prototype_params_values_relax=5.5344,0.708171,0.709598,90.1129,0.251605,0.738996,0.751475,0.759612
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,In_dP.448.cif,In_dP.448_corner.cif,In_dP.448_sconv.cif,In_dP.448_sconv_corner.cif,In_dP.448_sprim.cif,In_dP.448_sprim_corner.cif,In_dP.448_structure_relax.json,In_dP.448_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=aflow30512
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200425_21:13:54_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 aflow.org repository is free for scientific, academic and non-commercial purposes. Any other use is prohibited.
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