ATTRIBUTION.md
LICENSE
MANIFEST.in
README.md
requirements.txt
setup.py
atomipy/__init__.py
atomipy/_provenance.py
atomipy/analysis.py
atomipy/bond_angle.py
atomipy/bond_valence.py
atomipy/build.py
atomipy/cell_utils.py
atomipy/charge.py
atomipy/charge_formal.py
atomipy/charge_minff.py
atomipy/classify.py
atomipy/composition.py
atomipy/config.py
atomipy/crystal_library.py
atomipy/dcd.py
atomipy/diffraction.py
atomipy/distances.py
atomipy/dummy_mineral.py
atomipy/element.py
atomipy/ffparams.py
atomipy/forcefield.py
atomipy/import_conf.py
atomipy/import_top.py
atomipy/import_topology.py
atomipy/lattice.py
atomipy/mass.py
atomipy/merge_top.py
atomipy/miller.py
atomipy/molecule_library.py
atomipy/move.py
atomipy/node_cache.py
atomipy/openmm_interface.py
atomipy/oxidation.py
atomipy/radius.py
atomipy/replicate.py
atomipy/resname.py
atomipy/shapes.py
atomipy/solvent.py
atomipy/surface.py
atomipy/transform.py
atomipy/write_conf.py
atomipy/write_top.py
atomipy/write_topology.py
atomipy/xdrfile.py
atomipy.egg-info/PKG-INFO
atomipy.egg-info/SOURCES.txt
atomipy.egg-info/dependency_links.txt
atomipy.egg-info/requires.txt
atomipy.egg-info/top_level.txt
atomipy/data/Revised_Shannon_radii.txt
atomipy/data/bvparm2020.cif
atomipy/ffparams/README.md
atomipy/ffparams/gmx2json.py
atomipy/ffparams/par_clayff.prm
atomipy/ffparams/par_minff.prm
atomipy/ffparams/GMINFF/gminff_all.json
atomipy/ffparams/TMINFF/tminff_all_k_sorted.json
atomipy/ffparams/TMINFF/tminff_k0_all.json
atomipy/ffparams/TMINFF/tminff_k1500_all.json
atomipy/ffparams/TMINFF/tminff_k250_all.json
atomipy/ffparams/TMINFF/tminff_k500_all.json
atomipy/ffparams/min.ff/Alternative_ffnonbonded_low_Fe_q.itp
atomipy/ffparams/min.ff/Alternative_ffnonbonded_tminff_all_k_sorted_by_mineral_low_Fe_q.itp
atomipy/ffparams/min.ff/README.txt
atomipy/ffparams/min.ff/atommass.dat
atomipy/ffparams/min.ff/atomname2type.n2t
atomipy/ffparams/min.ff/atomtypes.atp
atomipy/ffparams/min.ff/electroneg.dat
atomipy/ffparams/min.ff/elements.dat
atomipy/ffparams/min.ff/ffbonded.itp
atomipy/ffparams/min.ff/ffnonbonded.itp
atomipy/ffparams/min.ff/ffnonbonded_gminff.itp
atomipy/ffparams/min.ff/ffnonbonded_tminff_all_k_sorted_by_mineral.itp
atomipy/ffparams/min.ff/ffnonbonded_tminff_k0.itp
atomipy/ffparams/min.ff/ffnonbonded_tminff_k1500.itp
atomipy/ffparams/min.ff/ffnonbonded_tminff_k250.itp
atomipy/ffparams/min.ff/ffnonbonded_tminff_k500.itp
atomipy/ffparams/min.ff/flexwat-ferguson.itp
atomipy/ffparams/min.ff/forcefield.itp
atomipy/ffparams/min.ff/ions.itp
atomipy/ffparams/min.ff/nsfactor.dat
atomipy/ffparams/min.ff/opc.itp
atomipy/ffparams/min.ff/opc3.itp
atomipy/ffparams/min.ff/residuetypes.dat
atomipy/ffparams/min.ff/spc.itp
atomipy/ffparams/min.ff/spce.itp
atomipy/ffparams/min.ff/tip3p-fb.itp
atomipy/ffparams/min.ff/tip3p.itp
atomipy/ffparams/min.ff/tip4p-fb.itp
atomipy/ffparams/min.ff/tip4p.itp
atomipy/ffparams/min.ff/tip4p2005.itp
atomipy/ffparams/min.ff/tip4p2005_nrexcl2.itp
atomipy/ffparams/min.ff/tip4p2005_nrxcl1.itp
atomipy/ffparams/min.ff/tip4p2005f.itp
atomipy/ffparams/min.ff/tip4pew.itp
atomipy/ffparams/min.ff/tip4pice.itp
atomipy/ffparams/min.ff/tip5p.itp
atomipy/ffparams/min.ff/tips3p.itp
atomipy/ffparams/min.ff/watermodels.dat
atomipy/gromacs/__init__.py
atomipy/gromacs/mdp.py
atomipy/gromacs/runner.py
atomipy/structures/crystals/AVOGADRO2_README.md
atomipy/structures/crystals/index.json
atomipy/structures/crystals/antimonides/AlSb.cif
atomipy/structures/crystals/antimonides/GaSb.cif
atomipy/structures/crystals/antimonides/InSb.cif
atomipy/structures/crystals/arsenides/AlAs.cif
atomipy/structures/crystals/arsenides/BAs.cif
atomipy/structures/crystals/arsenides/Co.87Fe.11Ni.13As3-Skutterudite.cif
atomipy/structures/crystals/arsenides/CoAs3-Skutterudite.cif
atomipy/structures/crystals/arsenides/GaAs.cif
atomipy/structures/crystals/arsenides/InAs.cif
atomipy/structures/crystals/arsenides/NiAs-Nickeline.cif
atomipy/structures/crystals/carbides/SiC-2H-Moissanite.cif
atomipy/structures/crystals/carbides/SiC-3C-beta.cif
atomipy/structures/crystals/carbides/SiC-6H-alpha.cif
atomipy/structures/crystals/carbides/SiC-Moissanite.cif
atomipy/structures/crystals/carbides/SiC.cif
atomipy/structures/crystals/carbides/W2C.cif
atomipy/structures/crystals/carbides/WC.cif
atomipy/structures/crystals/carbonates/CaCO3-Calcite.cif
atomipy/structures/crystals/carbonates/CaMgC2O6-Dolomite.cif
atomipy/structures/crystals/carbonates/FeCO3-Siderte.cif
atomipy/structures/crystals/carbonates/Li2CO3-Zabuyelite.cif
atomipy/structures/crystals/carbonates/MgCO3-Magnesite.cif
atomipy/structures/crystals/carbonates/Na2CO3-Natrite.cif
atomipy/structures/crystals/carbonates/NaHCO3-Nahcolite.cif
atomipy/structures/crystals/clays/Al2Si2O9H4-Dickite.cif
atomipy/structures/crystals/clays/Al2Si2O9H4-Kaolinite.cif
atomipy/structures/crystals/clays/Al2Si2O9H4-Nacrite.cif
atomipy/structures/crystals/clays/Al2Si4O12Ca0.5-Montmorillonite.cif
atomipy/structures/crystals/clays/Al4KSi2O12-Illite.cif
atomipy/structures/crystals/clays/AlSi2O6H-Pyrophyllite.cif
atomipy/structures/crystals/clays/Fe2.25Cl0.5H2.75-Fougerite.cif
atomipy/structures/crystals/clays/FeSi2O6H-Nontronite.cif
atomipy/structures/crystals/clays/Lepidolite.cif
atomipy/structures/crystals/clays/Mg2Al2SiO9H4-Amesite.cif
atomipy/structures/crystals/clays/Mg3(O12Si4)H2-Vermiculite.cif
atomipy/structures/crystals/clays/Mg4Si6O22.82H13.64-Sepiolite.cif
atomipy/structures/crystals/clays/Mn1.854Fe1.656Mg0.537Si0.953O9H4-Guidottiite.cif
atomipy/structures/crystals/clays/Zn2SiO5H2-Hemimorphite.cif
atomipy/structures/crystals/elements/Ac-Actinium.cif
atomipy/structures/crystals/elements/Ag-Silver.cif
atomipy/structures/crystals/elements/Al-Aluminum.cif
atomipy/structures/crystals/elements/Am-Americium.cif
atomipy/structures/crystals/elements/Ar-Argon.cif
atomipy/structures/crystals/elements/As-Arsenic.cif
atomipy/structures/crystals/elements/As-Arsenolamprite.cif
atomipy/structures/crystals/elements/Au-Gold.cif
atomipy/structures/crystals/elements/B-Boron.cif
atomipy/structures/crystals/elements/Ba-Barium.cif
atomipy/structures/crystals/elements/Be-Beryllium.cif
atomipy/structures/crystals/elements/Bi-Bismuth.cif
atomipy/structures/crystals/elements/Br-Bromine.cif
atomipy/structures/crystals/elements/C-Diamond.cif
atomipy/structures/crystals/elements/C-Graphite.cif
atomipy/structures/crystals/elements/C-Lonsdaleite.cif
atomipy/structures/crystals/elements/Ca-Calcium-alpha.cif
atomipy/structures/crystals/elements/Ca-Calcium-beta.cif
atomipy/structures/crystals/elements/Ca-Calcium-gamma.cif
atomipy/structures/crystals/elements/Cd-Cadmium.cif
atomipy/structures/crystals/elements/Ce-Cerium.cif
atomipy/structures/crystals/elements/Cl-Chlorine.cif
atomipy/structures/crystals/elements/Co-Cobalt.cif
atomipy/structures/crystals/elements/Cr-Chromium.cif
atomipy/structures/crystals/elements/Cs-Cesium.cif
atomipy/structures/crystals/elements/Cu-Copper.cif
atomipy/structures/crystals/elements/Dy-Dysprosium.cif
atomipy/structures/crystals/elements/Er-Erbium.cif
atomipy/structures/crystals/elements/Eu-Europium.cif
atomipy/structures/crystals/elements/Fe-Iron-alpha.cif
atomipy/structures/crystals/elements/Fe-Iron-beta.cif
atomipy/structures/crystals/elements/Fe-Iron-delta.cif
atomipy/structures/crystals/elements/Fe-Iron-gamma.cif
atomipy/structures/crystals/elements/Ga-Gallium.cif
atomipy/structures/crystals/elements/Gd-Gadolinium.cif
atomipy/structures/crystals/elements/Ge-Germanium.cif
atomipy/structures/crystals/elements/He-Helium.cif
atomipy/structures/crystals/elements/Hf-Hafnium.cif
atomipy/structures/crystals/elements/Ho-Holmium.cif
atomipy/structures/crystals/elements/I-Iodine.cif
atomipy/structures/crystals/elements/In-Indium.cif
atomipy/structures/crystals/elements/Ir-Iridium.cif
atomipy/structures/crystals/elements/K-Potassium.cif
atomipy/structures/crystals/elements/Kr-Krypton.cif
atomipy/structures/crystals/elements/La-Lanthanum.cif
atomipy/structures/crystals/elements/Li-Lithium.cif
atomipy/structures/crystals/elements/Lu-Lutetium.cif
atomipy/structures/crystals/elements/Mg-Magnesium.cif
atomipy/structures/crystals/elements/Mn-Manganese-alpha.cif
atomipy/structures/crystals/elements/Mn-Manganese-delta.cif
atomipy/structures/crystals/elements/Mn-Manganese-gamma.cif
atomipy/structures/crystals/elements/Mo-Molybdenum.cif
atomipy/structures/crystals/elements/N-Nitrogen.cif
atomipy/structures/crystals/elements/Na-Sodium.cif
atomipy/structures/crystals/elements/Nb-Niobium.cif
atomipy/structures/crystals/elements/Nd-Neodymium.cif
atomipy/structures/crystals/elements/Ne-Neon.cif
atomipy/structures/crystals/elements/Ni-Nickel.cif
atomipy/structures/crystals/elements/Np-Neptunium-alpha.cif
atomipy/structures/crystals/elements/Np-Neptunium-beta.cif
atomipy/structures/crystals/elements/Np-Neptunium-gamma.cif
atomipy/structures/crystals/elements/Os-Osmium.cif
atomipy/structures/crystals/elements/P-Phosphorus-black.cif
atomipy/structures/crystals/elements/P-Phosphorus.cif
atomipy/structures/crystals/elements/Pb-Lead.cif
atomipy/structures/crystals/elements/Pd-Palladium.cif
atomipy/structures/crystals/elements/Pr-Praseodymium.cif
atomipy/structures/crystals/elements/Pt-Platinum.cif
atomipy/structures/crystals/elements/Pu-Plutonium-alpha.cif
atomipy/structures/crystals/elements/Pu-Plutonium-epsilon.cif
atomipy/structures/crystals/elements/Pu-Plutonium-gamma.cif
atomipy/structures/crystals/elements/Rb-Rubidium.cif
atomipy/structures/crystals/elements/Re-Rhenium.cif
atomipy/structures/crystals/elements/Rh-Rhodium.cif
atomipy/structures/crystals/elements/Ru-Ruthenium.cif
atomipy/structures/crystals/elements/S6-Sulfur.cif
atomipy/structures/crystals/elements/S8-Sulfur-alpha.cif
atomipy/structures/crystals/elements/S8-Sulfur-beta.cif
atomipy/structures/crystals/elements/S8-Sulfur-gamma.cif
atomipy/structures/crystals/elements/Sb-Antimony.cif
atomipy/structures/crystals/elements/Sc-Scandium.cif
atomipy/structures/crystals/elements/Se-Selenium.cif
atomipy/structures/crystals/elements/Si-Silicon.cif
atomipy/structures/crystals/elements/Sm-Samarium.cif
atomipy/structures/crystals/elements/Sn-Tin-alpha.cif
atomipy/structures/crystals/elements/Sn-Tin-beta.cif
atomipy/structures/crystals/elements/Sr-Strontium.cif
atomipy/structures/crystals/elements/Ta-Tantalum.cif
atomipy/structures/crystals/elements/Tb-Terbium.cif
atomipy/structures/crystals/elements/Te-Tellurium.cif
atomipy/structures/crystals/elements/Th-Thorium.cif
atomipy/structures/crystals/elements/Ti-Titanium-alpha.cif
atomipy/structures/crystals/elements/Ti-Titanium-beta.cif
atomipy/structures/crystals/elements/Tl-Thallium.cif
atomipy/structures/crystals/elements/Tm-Thulium.cif
atomipy/structures/crystals/elements/U-Uranium-alpha.cif
atomipy/structures/crystals/elements/U-Uranium-gamma.cif
atomipy/structures/crystals/elements/V-Vanadium.cif
atomipy/structures/crystals/elements/W-Tungsten.cif
atomipy/structures/crystals/elements/Xe-Xenon.cif
atomipy/structures/crystals/elements/Y-Yttrium.cif
atomipy/structures/crystals/elements/Yb-Ytterbium.cif
atomipy/structures/crystals/elements/Zn-Zinc.cif
atomipy/structures/crystals/elements/Zr-Zirconium.cif
atomipy/structures/crystals/halides/AgBr-Bromargyrite.cif
atomipy/structures/crystals/halides/AgCl-Chlorargyrite.cif
atomipy/structures/crystals/halides/AlCl3.cif
atomipy/structures/crystals/halides/AlNa3F6-Cryolite.cif
atomipy/structures/crystals/halides/CaCl2-Hydrophilite.cif
atomipy/structures/crystals/halides/CaF2-Fluorite.cif
atomipy/structures/crystals/halides/CdCl2.cif
atomipy/structures/crystals/halides/CdI2.cif
atomipy/structures/crystals/halides/CrCl2.cif
atomipy/structures/crystals/halides/CrCl3.cif
atomipy/structures/crystals/halides/CsCl.cif
atomipy/structures/crystals/halides/FeCl3-Molysite.cif
atomipy/structures/crystals/halides/HgCl-Calomel.cif
atomipy/structures/crystals/halides/KBr.cif
atomipy/structures/crystals/halides/KCl-Sylvite.cif
atomipy/structures/crystals/halides/LiCl.cif
atomipy/structures/crystals/halides/NaCl-Halite.cif
atomipy/structures/crystals/halides/PbFCl-Matlockite.cif
atomipy/structures/crystals/hydrides/KH.cif
atomipy/structures/crystals/hydrides/LiH.cif
atomipy/structures/crystals/hydrides/NaH.cif
atomipy/structures/crystals/hydrides/PdH.cif
atomipy/structures/crystals/hydroxides/Ca(OH)2-Portlandite.cif
atomipy/structures/crystals/hydroxides/KOH.cif
atomipy/structures/crystals/hydroxides/LiOH.cif
atomipy/structures/crystals/hydroxides/Mg(OH)2-Brucite.cif
atomipy/structures/crystals/hydroxides/Ni(OH)2-Theophrastite.cif
atomipy/structures/crystals/ice/H2O-Ice-II.cif
atomipy/structures/crystals/ice/H2O-Ice-III.cif
atomipy/structures/crystals/ice/H2O-Ice-IV.cif
atomipy/structures/crystals/ice/H2O-Ice-Ih.cif
atomipy/structures/crystals/ice/H2O-Ice-VI.cif
atomipy/structures/crystals/ice/H2O-Ice-VII.cif
atomipy/structures/crystals/ice/H2O-Ice.cif
atomipy/structures/crystals/intermetallics/(Cu0.5Fe0.5)Pt-Tulameenite.cif
atomipy/structures/crystals/intermetallics/(Ni0.5Fe0.5)Pt-Ferronickelplatinum.cif
atomipy/structures/crystals/intermetallics/Au3Cu-Bogdanovite.cif
atomipy/structures/crystals/intermetallics/AuCu-Tetraauricupride.cif
atomipy/structures/crystals/intermetallics/BiPd-Sobolevskite.cif
atomipy/structures/crystals/intermetallics/CoFe-Wairauite.cif
atomipy/structures/crystals/intermetallics/Cu2MnAl-Heusler.cif
atomipy/structures/crystals/intermetallics/FePt-Tetraferroplatinum.cif
atomipy/structures/crystals/intermetallics/PtBi.cif
atomipy/structures/crystals/nitrides/AlN.cif
atomipy/structures/crystals/nitrides/BN.cif
atomipy/structures/crystals/nitrides/GaN.cif
atomipy/structures/crystals/nitrides/InN.cif
atomipy/structures/crystals/nitrides/Si3N4-beta.cif
atomipy/structures/crystals/nitrides/TiN-Osbornite.cif
atomipy/structures/crystals/other/(NH4)MgPO4-6(H2O)-Struvite.cif
atomipy/structures/crystals/other/C10H10Fe-Ferrocene.cif
atomipy/structures/crystals/other/Ca2C4O10H2.57-Oxalate-Whewellite.cif
atomipy/structures/crystals/other/CaC2O6.375H6-Oxalate-Weddellite.cif
atomipy/structures/crystals/other/FeMnO3-Bixbyite.cif
atomipy/structures/crystals/other/H3N-Ammonia.cif
atomipy/structures/crystals/other/LaAlO3.cif
atomipy/structures/crystals/other/LiNbO3-LithiumNiobate.cif
atomipy/structures/crystals/other/Pb1Ti0.35Zr0.65O3-PZT-cub.cif
atomipy/structures/crystals/other/Pb1Ti0.35Zr0.65O3-PZT-rhomb.cif
atomipy/structures/crystals/other/YBa2Cu3O6.9-YBCO.cif
atomipy/structures/crystals/oxides/(MgAl2)O4-Spinel.cif
atomipy/structures/crystals/oxides/Ag2O.cif
atomipy/structures/crystals/oxides/AgO.cif
atomipy/structures/crystals/oxides/Al2O3-Corundum.cif
atomipy/structures/crystals/oxides/B2O3.cif
atomipy/structures/crystals/oxides/B6O.cif
atomipy/structures/crystals/oxides/BaO.cif
atomipy/structures/crystals/oxides/CaO-Lime.cif
atomipy/structures/crystals/oxides/CdO-Monteponite.cif
atomipy/structures/crystals/oxides/CeO2-Cerianite.cif
atomipy/structures/crystals/oxides/CoFe2O4.cif
atomipy/structures/crystals/oxides/CoO.cif
atomipy/structures/crystals/oxides/Cr2O3-Eskolaite.cif
atomipy/structures/crystals/oxides/Cu2O-Cuprite.cif
atomipy/structures/crystals/oxides/CuO-Tenorite.cif
atomipy/structures/crystals/oxides/Fe2O3-Hematite.cif
atomipy/structures/crystals/oxides/Fe3O4-Magnetite.cif
atomipy/structures/crystals/oxides/FeO-Wustite.cif
atomipy/structures/crystals/oxides/GeO2-Argutite-tetrag.cif
atomipy/structures/crystals/oxides/GeO2-Argutite.cif
atomipy/structures/crystals/oxides/GeO2.cif
atomipy/structures/crystals/oxides/HfO2.cif
atomipy/structures/crystals/oxides/In2O3-IndiumOxide.cif
atomipy/structures/crystals/oxides/In2O3.cif
atomipy/structures/crystals/oxides/IrO2.cif
atomipy/structures/crystals/oxides/K2O.cif
atomipy/structures/crystals/oxides/La2O3-LanthanumOxide-A.cif
atomipy/structures/crystals/oxides/Li2O.cif
atomipy/structures/crystals/oxides/MgO-Periclase.cif
atomipy/structures/crystals/oxides/MnO-Manganosite.cif
atomipy/structures/crystals/oxides/MnO2-Pyrolusite.cif
atomipy/structures/crystals/oxides/MoO2-Tugarinovite.cif
atomipy/structures/crystals/oxides/MoO3-Molybdite.cif
atomipy/structures/crystals/oxides/Na2O.cif
atomipy/structures/crystals/oxides/NbO.cif
atomipy/structures/crystals/oxides/NbO2.cif
atomipy/structures/crystals/oxides/NiFe2O4.cif
atomipy/structures/crystals/oxides/NiO-Bunsenite.cif
atomipy/structures/crystals/oxides/PbO.cif
atomipy/structures/crystals/oxides/PbO2-Scrutinyite.cif
atomipy/structures/crystals/oxides/PdO.cif
atomipy/structures/crystals/oxides/PtO2-beta.cif
atomipy/structures/crystals/oxides/Rb2O.cif
atomipy/structures/crystals/oxides/Rh2O3.cif
atomipy/structures/crystals/oxides/RuO2.cif
atomipy/structures/crystals/oxides/Sc2O3.cif
atomipy/structures/crystals/oxides/SiO2-Coesite.cif
atomipy/structures/crystals/oxides/SiO2-Cristobalite.cif
atomipy/structures/crystals/oxides/SiO2-Quartz-alpha.cif
atomipy/structures/crystals/oxides/SiO2-Quartz-beta.cif
atomipy/structures/crystals/oxides/SiO2-Stishovite.cif
atomipy/structures/crystals/oxides/SmO.cif
atomipy/structures/crystals/oxides/SnO.cif
atomipy/structures/crystals/oxides/SnO2-Cassiterite.cif
atomipy/structures/crystals/oxides/SrO.cif
atomipy/structures/crystals/oxides/TaO.cif
atomipy/structures/crystals/oxides/TiO2-Anatase.cif
atomipy/structures/crystals/oxides/TiO2-Brookite.cif
atomipy/structures/crystals/oxides/TiO2-Rutile.cif
atomipy/structures/crystals/oxides/UO.cif
atomipy/structures/crystals/oxides/UO2-Uraninite.cif
atomipy/structures/crystals/oxides/V2O3-Karelianite.cif
atomipy/structures/crystals/oxides/V2O5-Shcherbinaite.cif
atomipy/structures/crystals/oxides/VO.cif
atomipy/structures/crystals/oxides/VO2.cif
atomipy/structures/crystals/oxides/WO2.cif
atomipy/structures/crystals/oxides/Y2O3.cif
atomipy/structures/crystals/oxides/YbO.cif
atomipy/structures/crystals/oxides/ZnO-Zincite.cif
atomipy/structures/crystals/oxides/ZrO.cif
atomipy/structures/crystals/oxides/ZrO2-Cubic.cif
atomipy/structures/crystals/phosphides/AlP.cif
atomipy/structures/crystals/phosphides/BP.cif
atomipy/structures/crystals/phosphides/GaP.cif
atomipy/structures/crystals/phosphides/InP.cif
atomipy/structures/crystals/selenides/Bi2Se3.cif
atomipy/structures/crystals/selenides/BiSe.cif
atomipy/structures/crystals/selenides/CdSe-Cadmoselite.cif
atomipy/structures/crystals/selenides/HgSe-Tiemannite.cif
atomipy/structures/crystals/selenides/PbSe-Clausthalite.cif
atomipy/structures/crystals/selenides/Sb2Se3-Antimonselite.cif
atomipy/structures/crystals/selenides/ZnSe.cif
atomipy/structures/crystals/silicates/Be3Al2(SiO3)6-Beryl.cif
atomipy/structures/crystals/sulfates/BaSO4-Barite.cif
atomipy/structures/crystals/sulfates/CaSO4-2(H2O)-Gypsum.cif
atomipy/structures/crystals/sulfates/CaSO4-Anhydrite.cif
atomipy/structures/crystals/sulfates/CoSO4.cif
atomipy/structures/crystals/sulfates/CuSO4.cif
atomipy/structures/crystals/sulfates/H4SO5.cif
atomipy/structures/crystals/sulfates/MgSO4.cif
atomipy/structures/crystals/sulfates/Na2SO4.cif
atomipy/structures/crystals/sulfates/PbSO4-Anglesite.cif
atomipy/structures/crystals/sulfates/SrSO4-Celestine.cif
atomipy/structures/crystals/sulfides/Bi2S3-Bismuthinite.cif
atomipy/structures/crystals/sulfides/CdS-Greenockite.cif
atomipy/structures/crystals/sulfides/CdS-Hawleyite.cif
atomipy/structures/crystals/sulfides/FeS.cif
atomipy/structures/crystals/sulfides/FeS2-Pyrite.cif
atomipy/structures/crystals/sulfides/HgS-Metacinnabar.cif
atomipy/structures/crystals/sulfides/PbS-Galena.cif
atomipy/structures/crystals/sulfides/Sb2S3-Stibnite.cif
atomipy/structures/crystals/sulfides/SnS-Herzenbergite.cif
atomipy/structures/crystals/sulfides/ZnS-Sphalerite.cif
atomipy/structures/crystals/sulfides/ZnS-Wurtzite-2H.cif
atomipy/structures/crystals/sulfides/ZnS-Zincblende.cif
atomipy/structures/crystals/telurides/Bi2Te3.cif
atomipy/structures/crystals/telurides/BiTe.cif
atomipy/structures/crystals/telurides/CdTe.cif
atomipy/structures/crystals/telurides/PbTe-Altaite.cif
atomipy/structures/crystals/telurides/ZnTe.cif
atomipy/structures/crystals/titanates/BaTiO3.cif
atomipy/structures/crystals/titanates/CaTiO3-Perovskite.cif
atomipy/structures/crystals/titanates/Mg2TiO4-Qandilite-cubic.cif
atomipy/structures/crystals/titanates/Mg2TiO4-Qandilite-tetrag.cif
atomipy/structures/crystals/titanates/MgTiO3.cif
atomipy/structures/crystals/titanates/PbZr0.1Ti0.9O3.cif
atomipy/structures/crystals/titanates/SrTiO3-Tausonite.cif
atomipy/structures/crystals/zeolites/ABW.cif
atomipy/structures/crystals/zeolites/ACO.cif
atomipy/structures/crystals/zeolites/AEI.cif
atomipy/structures/crystals/zeolites/AEL.cif
atomipy/structures/crystals/zeolites/AEN.cif
atomipy/structures/crystals/zeolites/AET.cif
atomipy/structures/crystals/zeolites/AFG.cif
atomipy/structures/crystals/zeolites/AFI.cif
atomipy/structures/crystals/zeolites/AFN.cif
atomipy/structures/crystals/zeolites/AFO.cif
atomipy/structures/crystals/zeolites/AFR.cif
atomipy/structures/crystals/zeolites/AFS.cif
atomipy/structures/crystals/zeolites/AFT.cif
atomipy/structures/crystals/zeolites/AFX.cif
atomipy/structures/crystals/zeolites/AFY.cif
atomipy/structures/crystals/zeolites/AHT.cif
atomipy/structures/crystals/zeolites/ANA.cif
atomipy/structures/crystals/zeolites/APC.cif
atomipy/structures/crystals/zeolites/APD.cif
atomipy/structures/crystals/zeolites/AST.cif
atomipy/structures/crystals/zeolites/ASV.cif
atomipy/structures/crystals/zeolites/ATN.cif
atomipy/structures/crystals/zeolites/ATO.cif
atomipy/structures/crystals/zeolites/ATS.cif
atomipy/structures/crystals/zeolites/ATT.cif
atomipy/structures/crystals/zeolites/ATV.cif
atomipy/structures/crystals/zeolites/AWO.cif
atomipy/structures/crystals/zeolites/AWW.cif
atomipy/structures/crystals/zeolites/BCT.cif
atomipy/structures/crystals/zeolites/BEA.cif
atomipy/structures/crystals/zeolites/BEC.cif
atomipy/structures/crystals/zeolites/BIK.cif
atomipy/structures/crystals/zeolites/BOF.cif
atomipy/structures/crystals/zeolites/BOG.cif
atomipy/structures/crystals/zeolites/BPH.cif
atomipy/structures/crystals/zeolites/BRE.cif
atomipy/structures/crystals/zeolites/BSV.cif
atomipy/structures/crystals/zeolites/CAN.cif
atomipy/structures/crystals/zeolites/CAS.cif
atomipy/structures/crystals/zeolites/CDO.cif
atomipy/structures/crystals/zeolites/CFI.cif
atomipy/structures/crystals/zeolites/CGF.cif
atomipy/structures/crystals/zeolites/CGS.cif
atomipy/structures/crystals/zeolites/CHA.cif
atomipy/structures/crystals/zeolites/CHI.cif
atomipy/structures/crystals/zeolites/CLO.cif
atomipy/structures/crystals/zeolites/CONt.cif
atomipy/structures/crystals/zeolites/CZP.cif
atomipy/structures/crystals/zeolites/DAC.cif
atomipy/structures/crystals/zeolites/DDR.cif
atomipy/structures/crystals/zeolites/DFO.cif
atomipy/structures/crystals/zeolites/DFT.cif
atomipy/structures/crystals/zeolites/DOH.cif
atomipy/structures/crystals/zeolites/DON.cif
atomipy/structures/crystals/zeolites/EAB.cif
atomipy/structures/crystals/zeolites/EDI.cif
atomipy/structures/crystals/zeolites/EMT.cif
atomipy/structures/crystals/zeolites/EON.cif
atomipy/structures/crystals/zeolites/EPI.cif
atomipy/structures/crystals/zeolites/ERI.cif
atomipy/structures/crystals/zeolites/ESV.cif
atomipy/structures/crystals/zeolites/ETR.cif
atomipy/structures/crystals/zeolites/EUO.cif
atomipy/structures/crystals/zeolites/EZT.cif
atomipy/structures/crystals/zeolites/FAR.cif
atomipy/structures/crystals/zeolites/FAU.cif
atomipy/structures/crystals/zeolites/FER.cif
atomipy/structures/crystals/zeolites/FRA.cif
atomipy/structures/crystals/zeolites/GIS.cif
atomipy/structures/crystals/zeolites/GIU.cif
atomipy/structures/crystals/zeolites/GME.cif
atomipy/structures/crystals/zeolites/GON.cif
atomipy/structures/crystals/zeolites/GOO.cif
atomipy/structures/crystals/zeolites/HEU.cif
atomipy/structures/crystals/zeolites/IFR.cif
atomipy/structures/crystals/zeolites/IHW.cif
atomipy/structures/crystals/zeolites/IMF.cif
atomipy/structures/crystals/zeolites/IRR.cif
atomipy/structures/crystals/zeolites/ISV.cif
atomipy/structures/crystals/zeolites/ITE.cif
atomipy/structures/crystals/zeolites/ITH.cif
atomipy/structures/crystals/zeolites/ITR.cif
atomipy/structures/crystals/zeolites/ITV.cif
atomipy/structures/crystals/zeolites/ITW.cif
atomipy/structures/crystals/zeolites/IWR.cif
atomipy/structures/crystals/zeolites/IWS.cif
atomipy/structures/crystals/zeolites/IWV.cif
atomipy/structures/crystals/zeolites/IWW.cif
atomipy/structures/crystals/zeolites/JBW.cif
atomipy/structures/crystals/zeolites/JRY.cif
atomipy/structures/crystals/zeolites/KFI.cif
atomipy/structures/crystals/zeolites/LAU.cif
atomipy/structures/crystals/zeolites/LEV.cif
atomipy/structures/crystals/zeolites/LIO.cif
atomipy/structures/crystals/zeolites/LIT.cif
atomipy/structures/crystals/zeolites/LOS.cif
atomipy/structures/crystals/zeolites/LOV.cif
atomipy/structures/crystals/zeolites/LTA.cif
atomipy/structures/crystals/zeolites/LTF.cif
atomipy/structures/crystals/zeolites/LTL.cif
atomipy/structures/crystals/zeolites/LTN.cif
atomipy/structures/crystals/zeolites/MAR.cif
atomipy/structures/crystals/zeolites/MAZ.cif
atomipy/structures/crystals/zeolites/MEI.cif
atomipy/structures/crystals/zeolites/MEL.cif
atomipy/structures/crystals/zeolites/MEP.cif
atomipy/structures/crystals/zeolites/MER.cif
atomipy/structures/crystals/zeolites/MFI.cif
atomipy/structures/crystals/zeolites/MFS.cif
atomipy/structures/crystals/zeolites/MON.cif
atomipy/structures/crystals/zeolites/MOR.cif
atomipy/structures/crystals/zeolites/MOZ.cif
atomipy/structures/crystals/zeolites/MRE.cif
atomipy/structures/crystals/zeolites/MSE.cif
atomipy/structures/crystals/zeolites/MSO.cif
atomipy/structures/crystals/zeolites/MTF.cif
atomipy/structures/crystals/zeolites/MTN.cif
atomipy/structures/crystals/zeolites/MTT.cif
atomipy/structures/crystals/zeolites/MTW.cif
atomipy/structures/crystals/zeolites/MVY.cif
atomipy/structures/crystals/zeolites/MWW.cif
atomipy/structures/crystals/zeolites/NAB.cif
atomipy/structures/crystals/zeolites/NAT.cif
atomipy/structures/crystals/zeolites/NES.cif
atomipy/structures/crystals/zeolites/NON.cif
atomipy/structures/crystals/zeolites/NPO.cif
atomipy/structures/crystals/zeolites/NSI.cif
atomipy/structures/crystals/zeolites/OBW.cif
atomipy/structures/crystals/zeolites/OFF.cif
atomipy/structures/crystals/zeolites/OSI.cif
atomipy/structures/crystals/zeolites/OSO.cif
atomipy/structures/crystals/zeolites/OWE.cif
atomipy/structures/crystals/zeolites/PAR.cif
atomipy/structures/crystals/zeolites/PAU.cif
atomipy/structures/crystals/zeolites/PHI.cif
atomipy/structures/crystals/zeolites/PON.cif
atomipy/structures/crystals/zeolites/PUN.cif
atomipy/structures/crystals/zeolites/RHO.cif
atomipy/structures/crystals/zeolites/RON.cif
atomipy/structures/crystals/zeolites/RRO.cif
atomipy/structures/crystals/zeolites/RSN.cif
atomipy/structures/crystals/zeolites/RTE.cif
atomipy/structures/crystals/zeolites/RTH.cif
atomipy/structures/crystals/zeolites/RUT.cif
atomipy/structures/crystals/zeolites/RWR.cif
atomipy/structures/crystals/zeolites/RWY.cif
atomipy/structures/crystals/zeolites/SAF.cif
atomipy/structures/crystals/zeolites/SAO.cif
atomipy/structures/crystals/zeolites/SAS.cif
atomipy/structures/crystals/zeolites/SAT.cif
atomipy/structures/crystals/zeolites/SAV.cif
atomipy/structures/crystals/zeolites/SBE.cif
atomipy/structures/crystals/zeolites/SBN.cif
atomipy/structures/crystals/zeolites/SBS.cif
atomipy/structures/crystals/zeolites/SBT.cif
atomipy/structures/crystals/zeolites/SFE.cif
atomipy/structures/crystals/zeolites/SFF.cif
atomipy/structures/crystals/zeolites/SFG.cif
atomipy/structures/crystals/zeolites/SFH.cif
atomipy/structures/crystals/zeolites/SFN.cif
atomipy/structures/crystals/zeolites/SFO.cif
atomipy/structures/crystals/zeolites/SFS.cif
atomipy/structures/crystals/zeolites/SGT.cif
atomipy/structures/crystals/zeolites/SIV.cif
atomipy/structures/crystals/zeolites/SOD.cif
atomipy/structures/crystals/zeolites/SOF.cif
atomipy/structures/crystals/zeolites/SOS.cif
atomipy/structures/crystals/zeolites/SSF.cif
atomipy/structures/crystals/zeolites/SSY.cif
atomipy/structures/crystals/zeolites/STF.cif
atomipy/structures/crystals/zeolites/STI.cif
atomipy/structures/crystals/zeolites/STO.cif
atomipy/structures/crystals/zeolites/STT.cif
atomipy/structures/crystals/zeolites/STW.cif
atomipy/structures/crystals/zeolites/SVR.cif
atomipy/structures/crystals/zeolites/SZR.cif
atomipy/structures/crystals/zeolites/TER.cif
atomipy/structures/crystals/zeolites/THO.cif
atomipy/structures/crystals/zeolites/TOL.cif
atomipy/structures/crystals/zeolites/TON.cif
atomipy/structures/crystals/zeolites/TSC.cif
atomipy/structures/crystals/zeolites/TUN.cif
atomipy/structures/crystals/zeolites/UEI.cif
atomipy/structures/crystals/zeolites/UFI.cif
atomipy/structures/crystals/zeolites/UOS.cif
atomipy/structures/crystals/zeolites/UOZ.cif
atomipy/structures/crystals/zeolites/USI.cif
atomipy/structures/crystals/zeolites/UTL.cif
atomipy/structures/crystals/zeolites/UWY.cif
atomipy/structures/crystals/zeolites/VET.cif
atomipy/structures/crystals/zeolites/VFI.cif
atomipy/structures/crystals/zeolites/VNI.cif
atomipy/structures/crystals/zeolites/VSV.cif
atomipy/structures/crystals/zeolites/WEI.cif
atomipy/structures/crystals/zeolites/WEN.cif
atomipy/structures/crystals/zeolites/YUG.cif
atomipy/structures/crystals/zeolites/ZON.cif
atomipy/structures/crystals/zeolites/ZSM-5.cif
atomipy/structures/minerals/1xPyro_Lee_Guggenheim_1981_alfabeta90.pdb
atomipy/structures/minerals/3WNaMMT.pdb
atomipy/structures/minerals/3WNaMMT_4x6x2.pdb
atomipy/structures/minerals/Pyrophyllite.pdb
atomipy/structures/minerals/Pyrophyllite_mod.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/1xPyro_Lee_Guggenheim_1981_alfabeta90.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/buildhexagonal_MMT.m
atomipy/structures/minerals/Hexagonal_pyro_mmt/buildhexagonal_pyro.m
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1104_3.5nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1104_3.5nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1104_3.5nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1104_3.5nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n11692_11.5nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n11692_11.5nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n11692_11.5nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n11692_11.5nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1276_4nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1276_4nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1276_4nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n13428_13nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n13428_13nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n13428_13nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n13428_13nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1570_5nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1570_5nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1570_5nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n1570_5nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n17260_14.5nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n17260_14.5nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n17260_14.5nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n17260_14.5nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n19356_15.5nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n19356_15.5nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n19356_15.5nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n19356_15.5nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n3192_6nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n3192_6nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n3192_6nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n3192_6nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n4128_7nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n4128_7nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n4128_7nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n4128_7nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n7204_9nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n7204_9nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n7204_9nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n7204_9nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n8580_10nm_MMT_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n8580_10nm_MMT_clayff.itp
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n8580_10nm_pyro.pdb
atomipy/structures/minerals/Hexagonal_pyro_mmt/hex_n8580_10nm_pyro_clayff.gro
atomipy/structures/minerals/Hexagonal_pyro_mmt/xrd.dat
atomipy/structures/minerals/Hexagonal_talc_laponite/buildhexagonal_MMT.m
atomipy/structures/minerals/Hexagonal_talc_laponite/buildhexagonal_talc.m
atomipy/structures/minerals/Hexagonal_talc_laponite/c3ra43217c.pdf
atomipy/structures/minerals/Hexagonal_talc_laponite/talcUC_test4.pdb
atomipy/structures/minerals/Hexagonal_talc_laponite/talcUC_test4_clayff.gro
atomipy/structures/minerals/Hexagonal_talc_laponite/temp_out.gro
atomipy/structures/minerals/UC_conf/Akdalaite_GII_0.196.log
atomipy/structures/minerals/UC_conf/Akdalaite_GII_0.196.pdb
atomipy/structures/minerals/UC_conf/Anatase_GII_0.137.log
atomipy/structures/minerals/UC_conf/Anatase_GII_0.137.pdb
atomipy/structures/minerals/UC_conf/Boehmite_GII_0.0325.log
atomipy/structures/minerals/UC_conf/Boehmite_GII_0.0325.pdb
atomipy/structures/minerals/UC_conf/Brucite_GII_0.0027.log
atomipy/structures/minerals/UC_conf/Brucite_GII_0.0027.pdb
atomipy/structures/minerals/UC_conf/CaF2_GII_0.0384.log
atomipy/structures/minerals/UC_conf/CaF2_GII_0.0384.pdb
atomipy/structures/minerals/UC_conf/CaO-Lime_GII_0.166.log
atomipy/structures/minerals/UC_conf/CaO-Lime_GII_0.166.pdb
atomipy/structures/minerals/UC_conf/Coesite_GII_0.111.log
atomipy/structures/minerals/UC_conf/Coesite_GII_0.111.pdb
atomipy/structures/minerals/UC_conf/Corundum_GII_0.0237.log
atomipy/structures/minerals/UC_conf/Corundum_GII_0.0237.pdb
atomipy/structures/minerals/UC_conf/Cristobalite_GII_0.165.log
atomipy/structures/minerals/UC_conf/Cristobalite_GII_0.165.pdb
atomipy/structures/minerals/UC_conf/Diaspore_GII_0.128.log
atomipy/structures/minerals/UC_conf/Diaspore_GII_0.128.pdb
atomipy/structures/minerals/UC_conf/Dickite_GII_0.0973.log
atomipy/structures/minerals/UC_conf/Dickite_GII_0.0973.pdb
atomipy/structures/minerals/UC_conf/Forsterite_GII_0.0904.log
atomipy/structures/minerals/UC_conf/Forsterite_GII_0.0904.pdb
atomipy/structures/minerals/UC_conf/Gibbsite_GII_0.0928.log
atomipy/structures/minerals/UC_conf/Gibbsite_GII_0.0928.pdb
atomipy/structures/minerals/UC_conf/Goethite_GII_0.17.log
atomipy/structures/minerals/UC_conf/Goethite_GII_0.17.pdb
atomipy/structures/minerals/UC_conf/Hectorite_F_Breu_2008_GII_0.0714.log
atomipy/structures/minerals/UC_conf/Hectorite_F_Breu_2008_GII_0.0714.pdb
atomipy/structures/minerals/UC_conf/Hectorite_H_Breu_2008_GII_0.128.log
atomipy/structures/minerals/UC_conf/Hectorite_H_Breu_2008_GII_0.128.pdb
atomipy/structures/minerals/UC_conf/Hematite_GII_0.0247.log
atomipy/structures/minerals/UC_conf/Hematite_GII_0.0247.pdb
atomipy/structures/minerals/UC_conf/Kaolinite_GII_0.0487.log
atomipy/structures/minerals/UC_conf/Kaolinite_GII_0.0487.pdb
atomipy/structures/minerals/UC_conf/Lepidocrocite_GII_0.117.log
atomipy/structures/minerals/UC_conf/Lepidocrocite_GII_0.117.pdb
atomipy/structures/minerals/UC_conf/Li2O_GII_0.0786.log
atomipy/structures/minerals/UC_conf/Li2O_GII_0.0786.pdb
atomipy/structures/minerals/UC_conf/Maghemite_GII_0.138.log
atomipy/structures/minerals/UC_conf/Maghemite_GII_0.138.pdb
atomipy/structures/minerals/UC_conf/Muscovite_Rothbauer_GII_0.142.log
atomipy/structures/minerals/UC_conf/Muscovite_Rothbauer_GII_0.142.pdb
atomipy/structures/minerals/UC_conf/Nacrite_GII_0.0828.log
atomipy/structures/minerals/UC_conf/Nacrite_GII_0.0828.pdb
atomipy/structures/minerals/UC_conf/Nontronite_GII_0.171.log
atomipy/structures/minerals/UC_conf/Nontronite_GII_0.171.pdb
atomipy/structures/minerals/UC_conf/Periclase_GII_0.0109.log
atomipy/structures/minerals/UC_conf/Periclase_GII_0.0109.pdb
atomipy/structures/minerals/UC_conf/Portlandite_GII_0.012.log
atomipy/structures/minerals/UC_conf/Portlandite_GII_0.012.pdb
atomipy/structures/minerals/UC_conf/Pyrophyllite_Lee_Guggenheim_1981_GII_0.071.log
atomipy/structures/minerals/UC_conf/Pyrophyllite_Lee_Guggenheim_1981_GII_0.071.pdb
atomipy/structures/minerals/UC_conf/Pyrophyllite_Lee_Guggenheim_1981_ortho_GII_0.063.log
atomipy/structures/minerals/UC_conf/Pyrophyllite_Lee_Guggenheim_1981_ortho_GII_0.063.pdb
atomipy/structures/minerals/UC_conf/Pyrophyllite_cis_Tsipursky_Drits 1984_GII_0.108.log
atomipy/structures/minerals/UC_conf/Pyrophyllite_cis_Tsipursky_Drits 1984_GII_0.108.pdb
atomipy/structures/minerals/UC_conf/Pyrophyllite_trans_Tsipursky_Drits_1984_GII_0.101.log
atomipy/structures/minerals/UC_conf/Pyrophyllite_trans_Tsipursky_Drits_1984_GII_0.101.pdb
atomipy/structures/minerals/UC_conf/Quartz-alpha_GII_0.124.log
atomipy/structures/minerals/UC_conf/Quartz-alpha_GII_0.124.pdb
atomipy/structures/minerals/UC_conf/Rutile_GII_0.0546.log
atomipy/structures/minerals/UC_conf/Rutile_GII_0.0546.pdb
atomipy/structures/minerals/UC_conf/Talc_GII_0.0748.log
atomipy/structures/minerals/UC_conf/Talc_GII_0.0748.pdb
atomipy/structures/minerals/UC_conf/Wustite_GII_0.09.log
atomipy/structures/minerals/UC_conf/Wustite_GII_0.09.pdb
atomipy/structures/minerals/UC_conf/zeolites/ABW_GII_0.119.pdb
atomipy/structures/minerals/UC_conf/zeolites/ANA_GII_0.11.pdb
atomipy/structures/minerals/UC_conf/zeolites/CHA_GII_0.362.pdb
atomipy/structures/minerals/UC_conf/zeolites/ETR_GII_0.106.pdb
atomipy/structures/minerals/UC_conf/zeolites/EUO_GII_0.115.pdb
atomipy/structures/minerals/UC_conf/zeolites/EZT_GII_0.11.pdb
atomipy/structures/minerals/UC_conf/zeolites/FAU_GII_0.108.pdb
atomipy/structures/minerals/UC_conf/zeolites/FER_GII_0.116.pdb
atomipy/structures/minerals/UC_conf/zeolites/HEU_GII_0.111.pdb
atomipy/structures/minerals/UC_conf/zeolites/MOR_GII_0.114.pdb
atomipy/structures/minerals/UC_conf/zeolites/PHI_GII_0.111.pdb
atomipy/structures/minerals/UC_conf/zeolites/SOD_GII_0.121.pdb
atomipy/structures/minerals/UC_conf/zeolites/ZSM-5_GII_0.307.pdb
atomipy/structures/molecules/AVOGADRO2_README.md
atomipy/structures/molecules/LICENSE
atomipy/structures/molecules/index.json
atomipy/structures/molecules/alcohols/2-aminoethanol.cjson
atomipy/structures/molecules/alcohols/but-2-yne-1_4-diol.cjson
atomipy/structures/molecules/alcohols/cyclohexanol.cjson
atomipy/structures/molecules/alcohols/cyclopentanol.cjson
atomipy/structures/molecules/alcohols/ethane-1_2-diol.cjson
atomipy/structures/molecules/alcohols/ethanol.cjson
atomipy/structures/molecules/alcohols/methanol.cjson
atomipy/structures/molecules/alcohols/propan-1-ol.cjson
atomipy/structures/molecules/alcohols/propan-2-ol.cjson
atomipy/structures/molecules/alcohols/propane-1_2_3-triol.cjson
atomipy/structures/molecules/aldehydes/acetaldehyde.cjson
atomipy/structures/molecules/aldehydes/formaldehyde.cjson
atomipy/structures/molecules/alkanes/2-methylpropane.cjson
atomipy/structures/molecules/alkanes/butane.cjson
atomipy/structures/molecules/alkanes/decane.cjson
atomipy/structures/molecules/alkanes/dodecane.cjson
atomipy/structures/molecules/alkanes/eicosane.cjson
atomipy/structures/molecules/alkenes/2-methylbut-2-ene.cjson
atomipy/structures/molecules/alkenes/2-methylbuta-1_3-diene.cjson
atomipy/structures/molecules/alkenes/3E-penta-1_3-diene.cjson
atomipy/structures/molecules/alkenes/3Z-penta-1_3-diene.cjson
atomipy/structures/molecules/alkenes/3Z_3-ethylhepta-1_3-diene.cjson
atomipy/structures/molecules/alkenes/E-but-2-ene.cjson
atomipy/structures/molecules/alkenes/E-hept-2-ene.cjson
atomipy/structures/molecules/alkenes/E-hept-3-ene.cjson
atomipy/structures/molecules/alkenes/E-hex-2-ene.cjson
atomipy/structures/molecules/alkenes/E-hex-3-ene.cjson
atomipy/structures/molecules/alkenes/E-oct-2-ene.cjson
atomipy/structures/molecules/alkenes/E-oct-3-ene.cjson
atomipy/structures/molecules/alkenes/E-oct-4-ene.cjson
atomipy/structures/molecules/alkenes/E-pent-2-ene.cjson
atomipy/structures/molecules/alkenes/Z-but-2-ene.cjson
atomipy/structures/molecules/alkenes/Z-hept-2-ene.cjson
atomipy/structures/molecules/alkenes/Z-hept-3-ene.cjson
atomipy/structures/molecules/alkenes/Z-hex-2-ene.cjson
atomipy/structures/molecules/alkenes/Z-hex-3-ene.cjson
atomipy/structures/molecules/alkenes/Z-oct-2-ene.cjson
atomipy/structures/molecules/alkenes/Z-oct-3-ene.cjson
atomipy/structures/molecules/alkenes/Z-oct-4-ene.cjson
atomipy/structures/molecules/alkenes/Z-pent-2-ene.cjson
atomipy/structures/molecules/alkenes/but-1-ene.cjson
atomipy/structures/molecules/alkenes/ethene.cjson
atomipy/structures/molecules/alkenes/hept-1-ene.cjson
atomipy/structures/molecules/alkenes/hex-1-ene.cjson
atomipy/structures/molecules/alkenes/oct-1-ene.cjson
atomipy/structures/molecules/alkenes/pent-1-ene.cjson
atomipy/structures/molecules/alkenes/propene.cjson
atomipy/structures/molecules/alkynes/acetylene.cjson
atomipy/structures/molecules/alkynes/propyne.cjson
atomipy/structures/molecules/amides/N_N-dimethylacetamide.cjson
atomipy/structures/molecules/amides/N_N-dimethylformamide.cjson
atomipy/structures/molecules/amides/acetamide.cjson
atomipy/structures/molecules/amides/ethyl_carbamate.cjson
atomipy/structures/molecules/amides/oxamide.cjson
atomipy/structures/molecules/amines/1H-azepine.cjson
atomipy/structures/molecules/amines/2-aminopropane.cjson
atomipy/structures/molecules/amines/S-sec-butylamine.cjson
atomipy/structures/molecules/amines/ammonia.cjson
atomipy/structures/molecules/amines/azepane.cjson
atomipy/structures/molecules/amines/diethylamine.cjson
atomipy/structures/molecules/amines/dimethylamine.cjson
atomipy/structures/molecules/amines/ethylamine.cjson
atomipy/structures/molecules/amines/methylamine.cjson
atomipy/structures/molecules/amines/piperazine.cjson
atomipy/structures/molecules/amines/piperidine.cjson
atomipy/structures/molecules/amines/pyrrolidine.cjson
atomipy/structures/molecules/amines/tert-butylamine.cjson
atomipy/structures/molecules/amines/triethylamine.cjson
atomipy/structures/molecules/amines/triethylenediamine.cjson
atomipy/structures/molecules/amines/trimethylamine.cjson
atomipy/structures/molecules/amino_acids/D-alanine.cjson
atomipy/structures/molecules/amino_acids/D-allo-threonine.cjson
atomipy/structures/molecules/amino_acids/D-arginine.cjson
atomipy/structures/molecules/amino_acids/D-asparagine.cjson
atomipy/structures/molecules/amino_acids/D-aspartic_acid.cjson
atomipy/structures/molecules/amino_acids/D-cysteine.cjson
atomipy/structures/molecules/amino_acids/D-glutamic_acid.cjson
atomipy/structures/molecules/amino_acids/D-glutamine.cjson
atomipy/structures/molecules/amino_acids/D-histidine.cjson
atomipy/structures/molecules/amino_acids/D-isoleucine.cjson
atomipy/structures/molecules/amino_acids/D-leucine.cjson
atomipy/structures/molecules/amino_acids/D-lysine.cjson
atomipy/structures/molecules/amino_acids/D-methionine.cjson
atomipy/structures/molecules/amino_acids/D-phenylalanine.cjson
atomipy/structures/molecules/amino_acids/D-proline.cjson
atomipy/structures/molecules/amino_acids/D-serine.cjson
atomipy/structures/molecules/amino_acids/D-threonine.cjson
atomipy/structures/molecules/amino_acids/D-tryptophan.cjson
atomipy/structures/molecules/amino_acids/D-tyrosine.cjson
atomipy/structures/molecules/amino_acids/D-valine.cjson
atomipy/structures/molecules/amino_acids/L-4-nitrophenylalanine.cjson
atomipy/structures/molecules/amino_acids/L-alanine.cjson
atomipy/structures/molecules/amino_acids/L-allo-isoleucine.cjson
atomipy/structures/molecules/amino_acids/L-arginine.cjson
atomipy/structures/molecules/amino_acids/L-asparagine.cjson
atomipy/structures/molecules/amino_acids/L-aspartic_acid.cjson
atomipy/structures/molecules/amino_acids/L-cysteine.cjson
atomipy/structures/molecules/amino_acids/L-glutamic_acid.cjson
atomipy/structures/molecules/amino_acids/L-glutamine.cjson
atomipy/structures/molecules/amino_acids/L-histidine.cjson
atomipy/structures/molecules/amino_acids/L-isoleucine.cjson
atomipy/structures/molecules/amino_acids/L-leucine.cjson
atomipy/structures/molecules/amino_acids/L-lysine.cjson
atomipy/structures/molecules/amino_acids/L-methionine.cjson
atomipy/structures/molecules/amino_acids/L-phenylalanine.cjson
atomipy/structures/molecules/amino_acids/L-proline.cjson
atomipy/structures/molecules/amino_acids/L-serine.cjson
atomipy/structures/molecules/amino_acids/L-threonine.cjson
atomipy/structures/molecules/amino_acids/L-tryptophan.cjson
atomipy/structures/molecules/amino_acids/L-tyrosine.cjson
atomipy/structures/molecules/amino_acids/L-valine.cjson
atomipy/structures/molecules/amino_acids/glycine.cjson
atomipy/structures/molecules/aromatics/1H-indene.cjson
atomipy/structures/molecules/aromatics/1H-indole.cjson
atomipy/structures/molecules/aromatics/1_10-phenanthroline.cjson
atomipy/structures/molecules/aromatics/1_8-naphthyridine.cjson
atomipy/structures/molecules/aromatics/2H-chromene.cjson
atomipy/structures/molecules/aromatics/4H-chromene.cjson
atomipy/structures/molecules/aromatics/7H-purine.cjson
atomipy/structures/molecules/aromatics/9H-carbazole.cjson
atomipy/structures/molecules/aromatics/9H-fluorene.cjson
atomipy/structures/molecules/aromatics/9H-xanthene.cjson
atomipy/structures/molecules/aromatics/acenaphthene.cjson
atomipy/structures/molecules/aromatics/acenaphthenequinone.cjson
atomipy/structures/molecules/aromatics/acenaphthylene.cjson
atomipy/structures/molecules/aromatics/acridine.cjson
atomipy/structures/molecules/aromatics/aniline.cjson
atomipy/structures/molecules/aromatics/anisole.cjson
atomipy/structures/molecules/aromatics/anthracene.cjson
atomipy/structures/molecules/aromatics/benzaldehyde.cjson
atomipy/structures/molecules/aromatics/benzene.cjson
atomipy/structures/molecules/aromatics/benzofuran.cjson
atomipy/structures/molecules/aromatics/benzoic_acid.cjson
atomipy/structures/molecules/aromatics/benzothiophene.cjson
atomipy/structures/molecules/aromatics/benzoyl_chloride.cjson
atomipy/structures/molecules/aromatics/caffeine.cjson
atomipy/structures/molecules/aromatics/chromone.cjson
atomipy/structures/molecules/aromatics/cinnoline.cjson
atomipy/structures/molecules/aromatics/coumarin.cjson
atomipy/structures/molecules/aromatics/isoquinoline.cjson
atomipy/structures/molecules/aromatics/naphthalene.cjson
atomipy/structures/molecules/aromatics/nitrobenzene.cjson
atomipy/structures/molecules/aromatics/phenanthrene.cjson
atomipy/structures/molecules/aromatics/phenol.cjson
atomipy/structures/molecules/aromatics/phthalimide.cjson
atomipy/structures/molecules/aromatics/quinazoline.cjson
atomipy/structures/molecules/aromatics/quinoline.cjson
atomipy/structures/molecules/aromatics/tetralin.cjson
atomipy/structures/molecules/aromatics/toluene.cjson
atomipy/structures/molecules/aromatics/uric_acid.cjson
atomipy/structures/molecules/carbamides/urea.cjson
atomipy/structures/molecules/carbohydrates/d-allose.cjson
atomipy/structures/molecules/carbohydrates/d-altrose.cjson
atomipy/structures/molecules/carbohydrates/d-arabinose.cjson
atomipy/structures/molecules/carbohydrates/d-erythrose.cjson
atomipy/structures/molecules/carbohydrates/d-erythrulose.cjson
atomipy/structures/molecules/carbohydrates/d-fructose.cjson
atomipy/structures/molecules/carbohydrates/d-galactose.cjson
atomipy/structures/molecules/carbohydrates/d-glucose.cjson
atomipy/structures/molecules/carbohydrates/d-glyceraldehyde.cjson
atomipy/structures/molecules/carbohydrates/d-gulose.cjson
atomipy/structures/molecules/carbohydrates/d-idose.cjson
atomipy/structures/molecules/carbohydrates/d-lyxose.cjson
atomipy/structures/molecules/carbohydrates/d-mannose.cjson
atomipy/structures/molecules/carbohydrates/d-psicose.cjson
atomipy/structures/molecules/carbohydrates/d-ribose.cjson
atomipy/structures/molecules/carbohydrates/d-ribulose.cjson
atomipy/structures/molecules/carbohydrates/d-sorbose.cjson
atomipy/structures/molecules/carbohydrates/d-tagatose.cjson
atomipy/structures/molecules/carbohydrates/d-talose.cjson
atomipy/structures/molecules/carbohydrates/d-threose.cjson
atomipy/structures/molecules/carbohydrates/d-xylose.cjson
atomipy/structures/molecules/carbohydrates/d-xylulose.cjson
atomipy/structures/molecules/carbohydrates/dihydroxyacetone.cjson
atomipy/structures/molecules/carboxylic_acids/2_2-dichloroacetic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/2_2_2-trichloroacetic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/2_2_2-trifluoroacetic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/D-lactic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/D-malic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/D-tartaric_acid.cjson
atomipy/structures/molecules/carboxylic_acids/E-butanoic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/E-butenedioic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/L-ascorbic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/L-lactic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/L-malic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/L-tartaric_acid.cjson
atomipy/structures/molecules/carboxylic_acids/acetic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/butanoic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/citric_acid.cjson
atomipy/structures/molecules/carboxylic_acids/formic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/isobutyric_acid.cjson
atomipy/structures/molecules/carboxylic_acids/oxalic_acid.cjson
atomipy/structures/molecules/carboxylic_acids/propanoic_acid.cjson
atomipy/structures/molecules/coordination/3-trigonal-planar.cjson
atomipy/structures/molecules/coordination/3-trigonal-pyramidal.cjson
atomipy/structures/molecules/coordination/4-tetrahedral.cjson
atomipy/structures/molecules/coordination/5-square-pyramidal.cjson
atomipy/structures/molecules/coordination/5-trigonal-bipyramidal.cjson
atomipy/structures/molecules/cyclic_alkanes/1R-camphene.cjson
atomipy/structures/molecules/cyclic_alkanes/1R-camphor.cjson
atomipy/structures/molecules/cyclic_alkanes/abietic_acid.cjson
atomipy/structures/molecules/cyclic_alkanes/adamantane.cjson
atomipy/structures/molecules/cyclic_alkanes/cis-decahydronaphthalene.cjson
atomipy/structures/molecules/cyclic_alkanes/cubane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclobutane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclodecane.cjson
atomipy/structures/molecules/cyclic_alkanes/cycloheptane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclohexane-boat.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclohexane-chair.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclohexane-twist-boat.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclohexane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclononane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclooctane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclopentane.cjson
atomipy/structures/molecules/cyclic_alkanes/cyclopropane.cjson
atomipy/structures/molecules/cyclic_alkanes/norbornane.cjson
atomipy/structures/molecules/cyclic_alkanes/trans-decahydronaphthalene.cjson
atomipy/structures/molecules/cyclic_alkenes/Z-cycloheptene.cjson
atomipy/structures/molecules/cyclic_alkenes/Z-cyclooctene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclohepta-1_3-diene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclohepta-1_3_5-triene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclohepta-1_4-diene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclohexa-1_3-diene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclohexa-1_4-diene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclohexene.cjson
atomipy/structures/molecules/cyclic_alkenes/cycloocta-1_3-diene.cjson
atomipy/structures/molecules/cyclic_alkenes/cycloocta-1_3_5-triene.cjson
atomipy/structures/molecules/cyclic_alkenes/cycloocta-1_3_5_7-tetraene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclopenta-1_3-diene.cjson
atomipy/structures/molecules/cyclic_alkenes/cyclopentene.cjson
atomipy/structures/molecules/ethers/1_4-dioxane.cjson
atomipy/structures/molecules/ethers/di-tert-butylether.cjson
atomipy/structures/molecules/ethers/dibutylether.cjson
atomipy/structures/molecules/ethers/diethylether.cjson
atomipy/structures/molecules/ethers/diisopropylether.cjson
atomipy/structures/molecules/ethers/dimethylether.cjson
atomipy/structures/molecules/ethers/dipropylether.cjson
atomipy/structures/molecules/ethers/ethylmethylether.cjson
atomipy/structures/molecules/ethers/tetrahydrofuran.cjson
atomipy/structures/molecules/ethers/tetrahydropyran.cjson
atomipy/structures/molecules/fatty_acids/arachidonic_acid.cjson
atomipy/structures/molecules/fatty_acids/cervonic_acid.cjson
atomipy/structures/molecules/fatty_acids/decanoic_acid.cjson
atomipy/structures/molecules/fatty_acids/hexanoic_acid.cjson
atomipy/structures/molecules/fatty_acids/lauric_acid.cjson
atomipy/structures/molecules/fatty_acids/linoleic_acid.cjson
atomipy/structures/molecules/fatty_acids/linolenic_acid.cjson
atomipy/structures/molecules/fatty_acids/myristic_acid.cjson
atomipy/structures/molecules/fatty_acids/octanoic_acid.cjson
atomipy/structures/molecules/fatty_acids/oleic_acid.cjson
atomipy/structures/molecules/fatty_acids/palmitic_acid.cjson
atomipy/structures/molecules/fatty_acids/pentanoic_acid.cjson
atomipy/structures/molecules/fatty_acids/stearic_acid.cjson
atomipy/structures/molecules/fullerenes/C180.cjson
atomipy/structures/molecules/fullerenes/C20.cjson
atomipy/structures/molecules/fullerenes/C24.cjson
atomipy/structures/molecules/fullerenes/C240.cjson
atomipy/structures/molecules/fullerenes/C26.cjson
atomipy/structures/molecules/fullerenes/C28.cjson
atomipy/structures/molecules/fullerenes/C30.cjson
atomipy/structures/molecules/fullerenes/C32.cjson
atomipy/structures/molecules/fullerenes/C36.cjson
atomipy/structures/molecules/fullerenes/C50.cjson
atomipy/structures/molecules/fullerenes/C60-buckminsterfullerene.cjson
atomipy/structures/molecules/fullerenes/C70.cjson
atomipy/structures/molecules/fullerenes/C76.cjson
atomipy/structures/molecules/fullerenes/C78.cjson
atomipy/structures/molecules/fullerenes/C80.cjson
atomipy/structures/molecules/fullerenes/PC70BM.cjson
atomipy/structures/molecules/fullerenes/PCBM.cjson
atomipy/structures/molecules/furanose/alpha-D-allofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-altrofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-arabinofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-fructofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-galactofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-glucofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-gulofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-idofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-lyxofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-mannofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-ribofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-sorbofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-talofuranose.cjson
atomipy/structures/molecules/furanose/alpha-D-xylofuranose.cjson
atomipy/structures/molecules/furanose/alpha-L-altrofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-allofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-altrofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-arabinofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-fructofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-galactofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-glucofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-gulofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-idofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-lyxofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-mannofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-ribofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-sorbofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-talofuranose.cjson
atomipy/structures/molecules/furanose/beta-D-xylofuranose.cjson
atomipy/structures/molecules/furanose/beta-L-altrofuranose.cjson
atomipy/structures/molecules/halogenated/1,1_difluoroethene.cjson
atomipy/structures/molecules/halogenated/2_bromo_1_chloropropane.cjson
atomipy/structures/molecules/halogenated/allyl_bromide.cjson
atomipy/structures/molecules/halogenated/benzal_chloride.cjson
atomipy/structures/molecules/halogenated/benzyl_bromide.cjson
atomipy/structures/molecules/halogenated/benzyl_chloride.cjson
atomipy/structures/molecules/halogenated/bis_chloromethyl_ketone.cjson
atomipy/structures/molecules/halogenated/bromoacetic_acid.cjson
atomipy/structures/molecules/halogenated/bromoacetone.cjson
atomipy/structures/molecules/halogenated/bromomethane.cjson
atomipy/structures/molecules/halogenated/chloroacetic_acid.cjson
atomipy/structures/molecules/halogenated/chloromethane.cjson
atomipy/structures/molecules/halogenated/dichlorodiphenyltrichloroethane.cjson
atomipy/structures/molecules/halogenated/fluoroacetic_acid.cjson
atomipy/structures/molecules/halogenated/fluoroacetone.cjson
atomipy/structures/molecules/halogenated/fluoromethane.cjson
atomipy/structures/molecules/halogenated/halothane.cjson
atomipy/structures/molecules/halogenated/hexachloroacetone.cjson
atomipy/structures/molecules/halogenated/iodomethane.cjson
atomipy/structures/molecules/halogenated/isoflurane.cjson
atomipy/structures/molecules/halogenated/tetrachloroethylene.cjson
atomipy/structures/molecules/halogenated/triclofos.cjson
atomipy/structures/molecules/halogenated/vinyl_bromide.cjson
atomipy/structures/molecules/halogenated/vinyl_chloride.cjson
atomipy/structures/molecules/halogenated/vinyl_fluoride.cjson
atomipy/structures/molecules/halogenated/vinyl_iodide.cjson
atomipy/structures/molecules/heteroaromatics/1H-indole.cjson
atomipy/structures/molecules/heteroaromatics/1H-pyrazole.cjson
atomipy/structures/molecules/heteroaromatics/1H-pyrrole.cjson
atomipy/structures/molecules/heteroaromatics/1_2-oxazole.cjson
atomipy/structures/molecules/heteroaromatics/1_2-thiazole.cjson
atomipy/structures/molecules/heteroaromatics/1_3-oxazole.cjson
atomipy/structures/molecules/heteroaromatics/1_3-thiazole.cjson
atomipy/structures/molecules/heteroaromatics/benzofuran.cjson
atomipy/structures/molecules/heteroaromatics/benzothiophene.cjson
atomipy/structures/molecules/heteroaromatics/furan.cjson
atomipy/structures/molecules/heteroaromatics/isonicotinamide.cjson
atomipy/structures/molecules/heteroaromatics/isonicotinic_acid.cjson
atomipy/structures/molecules/heteroaromatics/nicotinamide.cjson
atomipy/structures/molecules/heteroaromatics/nicotinic_acid.cjson
atomipy/structures/molecules/heteroaromatics/picolinamide.cjson
atomipy/structures/molecules/heteroaromatics/picolinic_acid.cjson
atomipy/structures/molecules/heteroaromatics/pyridine.cjson
atomipy/structures/molecules/heteroaromatics/thiophene.cjson
atomipy/structures/molecules/ketones/acetone.cjson
atomipy/structures/molecules/ketones/butanone.cjson
atomipy/structures/molecules/ketones/cyclohexanone.cjson
atomipy/structures/molecules/ketones/methyl_vinyl_ketone.cjson
atomipy/structures/molecules/ketones/p-benzoquinone.cjson
atomipy/structures/molecules/macrocycles/phthalocyanine.cjson
atomipy/structures/molecules/macrocycles/porphin.cjson
atomipy/structures/molecules/nitriles/1_1_1-trichloroacetonitrile.cjson
atomipy/structures/molecules/nitriles/acetonitrile.cjson
atomipy/structures/molecules/nitriles/butyronitrile.cjson
atomipy/structures/molecules/nitriles/isobutyronitrile.cjson
atomipy/structures/molecules/nitriles/propionitrile.cjson
atomipy/structures/molecules/nucleobases/adenine.cjson
atomipy/structures/molecules/nucleobases/cytosine.cjson
atomipy/structures/molecules/nucleobases/guanine.cjson
atomipy/structures/molecules/nucleobases/thymine.cjson
atomipy/structures/molecules/nucleobases/uracil.cjson
atomipy/structures/molecules/pyranose/2-deoxy-D-ribopyranose.cjson
atomipy/structures/molecules/pyranose/6-deoxy-D-gulopyranose.cjson
atomipy/structures/molecules/pyranose/6-deoxy-D-talopyranose.cjson
atomipy/structures/molecules/pyranose/6-deoxy-L-altropyranose.cjson
atomipy/structures/molecules/pyranose/6-deoxy-L-galactopyranose.cjson
atomipy/structures/molecules/pyranose/6-deoxy-L-mannopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-allopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-altropyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-fructopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-fucopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-galactopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-galacturonopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-glucopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-glucuronopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-gulopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-idopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-lyxopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-mannopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-psicopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-rhamnopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-tagatopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-D-talopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-altropyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-arabinopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-fucopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-galactopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-lyxopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-rhamnopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-ribopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-sorbopyranose.cjson
atomipy/structures/molecules/pyranose/alpha-L-xylopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-allopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-altropyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-arabinopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-fructopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-fucopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-galactopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-glucopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-gulopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-idopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-lyxopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-mannopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-rhamnopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-sorbopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-tagatopyranose.cjson
atomipy/structures/molecules/pyranose/beta-D-talopyranose.cjson
atomipy/structures/molecules/pyranose/beta-L-altropyranose.cjson
atomipy/structures/molecules/pyranose/beta-L-arabinopyranose.cjson
atomipy/structures/molecules/pyranose/beta-L-lyxopyranose.cjson
atomipy/structures/molecules/pyranose/beta-L-ribopyranose.cjson
atomipy/structures/molecules/pyranose/beta-L-xylopyranose.cjson
atomipy/structures/molecules/steroids/cholesterol.cjson
atomipy/structures/molecules/steroids/estradiol.cjson
atomipy/structures/molecules/steroids/testosterone.cjson
atomipy/structures/molecules/sulfoxides/dimethyl_sulfoxide.cjson
atomipy/structures/molecules/thiols/2-methylproprane-2-thiol.cjson
atomipy/structures/molecules/thiols/R_butane-2-thiol.cjson
atomipy/structures/molecules/thiols/butane-1-thiol.cjson
atomipy/structures/molecules/thiols/ethane-1_2-dithiol.cjson
atomipy/structures/molecules/thiols/ethanethiol.cjson
atomipy/structures/molecules/thiols/heptane-1-thiol.cjson
atomipy/structures/molecules/thiols/hexane-1-thiol.cjson
atomipy/structures/molecules/thiols/methanethiol.cjson
atomipy/structures/molecules/thiols/octane-1-thiol.cjson
atomipy/structures/molecules/thiols/pentane-1-thiol.cjson
atomipy/structures/molecules/thiols/proprane-1-thiol.cjson
atomipy/structures/molecules/thiols/proprane-2-thiol.cjson
atomipy/structures/organics/1xEtOH.pdb
atomipy/structures/organics/500xEtOH.gro
atomipy/structures/organics/500xEtOH.pdb
atomipy/structures/water/1xspce.gro
atomipy/structures/water/1xspce.pdb
atomipy/structures/water/864_spc.gro
atomipy/structures/water/864_spc.pdb
atomipy/structures/water/864_spce.gro
atomipy/structures/water/864_spce.pdb
atomipy/structures/water/864_spce_grid.gro
atomipy/structures/water/864_spce_grid.pdb
atomipy/structures/water/864_swm4_ndp.gro
atomipy/structures/water/864_swm4_ndp.pdb
atomipy/structures/water/864_swm4_ndp_vds.gro
atomipy/structures/water/864_swm4_ndp_vds.pdb
atomipy/structures/water/864_swm4_ndp_velocities.gro
atomipy/structures/water/864_swm4_ndp_velocities_vds.gro
atomipy/structures/water/864_tip3p.gro
atomipy/structures/water/864_tip3p.pdb
atomipy/structures/water/864_tip4p.gro
atomipy/structures/water/864_tip4p.pdb
atomipy/structures/water/864_tip5p.gro
atomipy/structures/water/864_tip5p.pdb
atomipy/structures/water/96spc_hex_ice_h 2.pdb
atomipy/structures/water/96spc_hex_ice_h.cif
atomipy/structures/water/96spc_hex_ice_h.gro
atomipy/structures/water/96spc_hex_ice_h.pdb
atomipy/structures/water/96tip4p_hex_ice_h.gro
atomipy/structures/water/96tip4p_hex_ice_h.pdb
atomipy/structures/water/hbond_conf.pdb
atomipy/structures/water/spc216.gro
atomipy/structures/water/xrd.dat
atomipy/topology/__init__.py
atomipy/topology/builder.py
atomipy/topology/elements.py
atomipy/topology/forcefield.py
atomipy/topology/functional_forms.py
atomipy/topology/gmx_preprocessor.py
atomipy/topology/model.py
atomipy/topology/reduce.py
atomipy/topology/typing.py
atomipy/topology/units.py
atomipy/topology/validate.py
atomipy/topology/xml_io.py
tests/test_analysis_traj.py
tests/test_bvs_consistency.py
tests/test_cjson_and_library.py
tests/test_crystal_library.py
tests/test_dcd.py
tests/test_dummy_mineral.py
tests/test_forcefield_assignment.py
tests/test_gromacs.py
tests/test_import_cif.py
tests/test_lattice.py
tests/test_merger.py
tests/test_openmm_interface.py
tests/test_oxidation.py
tests/test_pbc_distances.py
tests/test_review_fixes.py
tests/test_shapes.py
tests/test_surface.py
tests/test_system_builder.py
tests/test_topology_merger.py
tests/test_water_box_analysis.py
tests/test_xdrfile.py
tests/test_xrd_simulation.py