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/Tc_pvZr_sv/412
auid=aflow:e2e87e75312773a1
data_api=aapi1.2
data_source=aflowlib
loop=lock,thermodynamics
code=vasp.4.6.34
compound=Tc5Zr24
prototype=412
nspecies=2
natoms=29
natoms_orig=29
composition=5,24
density=7.24434
density_orig=7.06853
scintillation_attenuation_length=1.67218
stoichiometry=0.172413793,0.827586207
species=Tc,Zr
species_pp=Tc_pv,Zr_sv
dft_type=PAW_PBE
species_pp_version=Tc_pv:PAW_PBE:06Sep2000,Zr_sv:PAW_PBE:07Sep2000
species_pp_ZVAL=13,12
species_pp_AUID=c33964edb4f74ebf,8f81b69844f3963f
valence_cell_iupac=131
valence_cell_std=131
volume_cell=615.18
volume_atom=21.2131
volume_cell_orig=630.481
volume_atom_orig=21.7407
pressure=0
stress_tensor=0.12,0,0,0,0.12,0,0,0,0.12
pressure_residual=0.12
Pulay_stress=0
geometry=9.279859,9.279859,9.279859,109.4712,109.4712,109.4712
geometry_orig=9.356169,9.356169,9.356169,109.4712,109.4712,109.4712
energy_cell=-249.432
energy_atom=-8.60109
energy_cutoff=321.8
delta_electronic_energy_convergence=-9.3531e-07
delta_electronic_energy_threshold=1e-06
kpoints_relax=6,6,6
kpoints=6,6,6
enthalpy_cell=-249.432
enthalpy_atom=-8.60109
eentropy_cell=-0.00223342
eentropy_atom=-7.70145e-05
enthalpy_formation_cell=7.41449
enthalpy_formation_atom=0.255672
entropic_temperature=-6454.19
PV_cell=0
PV_atom=0
spin_cell=-1e-07
spin_atom=-3.44828e-09
spinD=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
stoich=0.1724 0.8276
calculation_time=26529.5
calculation_memory=917.11
calculation_cores=32
nbondxx=3.4055,2.8794,2.6622
sg=I-43m #217,I-43m #217,I-43m #217
sg2=I-43m #217,I-43m #217,I-43m #217
spacegroup_orig=217
spacegroup_relax=217
forces=-0.001125,0.001125,-0.001125;0.001125,-0.001125,-0.001125;-0.001125,-0.001125,0.001125;0.001125,0.001125,0.001125;0,0,0;-0.000343,0.000343,0.000438;0.000343,-0.000343,0.000438;-0.000343,-0.000343,-0.000438;0.000343,0.000343,-0.000438;-0.000343,-0.000438,-0.000343;0.000343,-0.000438,0.000343;0.000343,0.000438,-0.000343;-0.000343,0.000438,0.000343;0.000438,0.000343,-0.000343;0.000438,-0.000343,0.000343;-0.000438,0.000343,0.000343;-0.000438,-0.000343,-0.000343;0.000364,-0.000364,-0.001711;-0.000364,0.000364,-0.001711;0.000364,0.000364,0.001711;-0.000364,-0.000364,0.001711;0.000364,0.001711,0.000364;-0.000364,0.001711,-0.000364;-0.000364,-0.001711,0.000364;0.000364,-0.001711,-0.000364;-0.001711,-0.000364,0.000364;-0.001711,0.000364,-0.000364;0.001711,-0.000364,-0.000364;0.001711,0.000364,0.000364
positions_cartesian=3.39159,-3.39159,3.39159;-3.39159,3.39159,3.39159;3.39159,3.39159,-3.39159;1.96614,1.96614,1.96614;0,0,0;0.94122,-0.94122,2.93453;-0.94122,0.94122,2.93453;0.94122,0.94122,7.78093;4.41651,4.41651,2.4232;0.94122,7.78093,0.94122;4.41651,2.4232,4.41651;-0.94122,2.93453,0.94122;0.94122,2.93453,-0.94122;2.93453,-0.94122,0.94122;2.93453,0.94122,-0.94122;2.4232,4.41651,4.41651;7.78093,0.94122,0.94122;-1.50612,1.50612,5.94435;1.50612,-1.50612,5.94435;3.85161,3.85161,-0.58662;1.50612,1.50612,4.77111;3.85161,-0.58662,3.85161;1.50612,4.77111,1.50612;1.50612,5.94435,-1.50612;-1.50612,5.94435,1.50612;5.94435,1.50612,-1.50612;5.94435,-1.50612,1.50612;4.77111,1.50612,1.50612;-0.58662,3.85161,3.85161
positions_fractional=0,0.6330273,0;0.6330273,0,0;0,0,0.6330273;0.3669727,0.3669727,0.3669727;0,0,0;0.1860217,0.36169663,0;0.36169663,0.1860217,0;0.8139783,0.8139783,0.17567493;0.63830337,0.63830337,0.82432507;0.8139783,0.17567493,0.8139783;0.63830337,0.82432507,0.63830337;0.36169663,0,0.1860217;0.1860217,0,0.36169663;0,0.36169663,0.1860217;0,0.1860217,0.36169663;0.82432507,0.63830337,0.63830337;0.17567493,0.8139783,0.8139783;0.69530124,0.41418987,0;0.41418987,0.69530124,0;0.30469876,0.30469876,0.71888864;0.58581013,0.58581013,0.28111136;0.30469876,0.71888864,0.30469876;0.58581013,0.28111136,0.58581013;0.41418987,0,0.69530124;0.69530124,0,0.41418987;0,0.41418987,0.69530124;0,0.69530124,0.41418987;0.28111136,0.58581013,0.58581013;0.71888864,0.30469876,0.30469876
Bravais_lattice_orig=BCC
lattice_variation_orig=BCC
lattice_system_orig=cubic
Pearson_symbol_orig=cI58
Bravais_lattice_relax=BCC
lattice_variation_relax=BCC
lattice_system_relax=cubic
Pearson_symbol_relax=cI58
crystal_family_orig=cubic
crystal_system_orig=cubic
crystal_class_orig=tetrahedral
point_group_Hermann_Mauguin_orig=-43m
point_group_Schoenflies_orig=T_d
point_group_orbifold_orig=*332
point_group_type_orig=none
point_group_order_orig=24
point_group_structure_orig=symmetric
Bravais_lattice_lattice_type_orig=BCC
Bravais_lattice_lattice_variation_type_orig=BCC
Bravais_lattice_lattice_system_orig=cubic
Bravais_superlattice_lattice_type_orig=BCC
Bravais_superlattice_lattice_variation_type_orig=BCC
Bravais_superlattice_lattice_system_orig=cubic
Pearson_symbol_superlattice_orig=cI58
reciprocal_geometry_orig=0.82248,0.82248,0.82248,60,60,60
reciprocal_volume_cell_orig=0.39343
reciprocal_lattice_type_orig=FCC
reciprocal_lattice_variation_type_orig=FCC
Wyckoff_letters_orig=c,a;g,g
Wyckoff_multiplicities_orig=8,2;24,24
Wyckoff_site_symmetries_orig=.3m,-43m;..m,..m
crystal_family=cubic
crystal_system=cubic
crystal_class=tetrahedral
point_group_Hermann_Mauguin=-43m
point_group_Schoenflies=T_d
point_group_orbifold=*332
point_group_type=none
point_group_order=24
point_group_structure=symmetric
Bravais_lattice_lattice_type=BCC
Bravais_lattice_lattice_variation_type=BCC
Bravais_lattice_lattice_system=cubic
Bravais_superlattice_lattice_type=BCC
Bravais_superlattice_lattice_variation_type=BCC
Bravais_superlattice_lattice_system=cubic
Pearson_symbol_superlattice=cI58
reciprocal_geometry=0.82925,0.82925,0.82925,60,60,60
reciprocal_volume_cell=0.403216
reciprocal_lattice_type=FCC
reciprocal_lattice_variation_type=FCC
Wyckoff_letters=c,a;g,g
Wyckoff_multiplicities=8,2;24,24
Wyckoff_site_symmetries=.3m,-43m;..m,..m
aflow_prototype_label_orig=A5B24_cI58_217_ac_2g
aflow_prototype_params_list_orig=a,x2,x3,z3,x4,z4
aflow_prototype_params_values_orig=10.8036,0.817,0.589,0.778,0.856,0.542
aflow_prototype_label_relax=A5B24_cI58_217_ac_2g
aflow_prototype_params_list_relax=a,x2,x3,z3,x4,z4
aflow_prototype_params_values_relax=10.7155,0.183486,0.912163,0.726141,0.140556,0.445254
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,Tc_pvZr_sv.412.cif,Tc_pvZr_sv.412_corner.cif,Tc_pvZr_sv.412_sconv.cif,Tc_pvZr_sv.412_sconv_corner.cif,Tc_pvZr_sv.412_sprim.cif,Tc_pvZr_sv.412_sprim_corner.cif,Tc_pvZr_sv.412_structure_relax.json,Tc_pvZr_sv.412_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
aflow_version=aflow30173
catalog=LIB2
aflowlib_version=3.2.2l
aflowlib_date=20200427_03:15:27_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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