Sample Name	Protocol REF	Protocol REF	Assay Name	Raw Data File	Comment[Data Repository]	Comment[Data Record Accession]	Comment[Data Record URI]	Protocol REF	Derived Data File	Comment[Data Repository]	Comment[Data Record Accession]	Comment[Data Record URI]	Factor Value[cation type]
ammonium	Initial structure accumulation	Numerical calculations	ammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	ammonium
methylammonium	Initial structure accumulation	Numerical calculations	methylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	methylammonium
dimethlyammonium	Initial structure accumulation	Numerical calculations	dimethlyammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	methylammonium
trimethylammonium	Initial structure accumulation	Numerical calculations	trimethylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	methylammonium
tetramethylammonium	Initial structure accumulation	Numerical calculations	tetramethylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	methylammonium
ethlyammonium	Initial structure accumulation	Numerical calculations	ethlyammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	alkylammonium
propylammonium	Initial structure accumulation	Numerical calculations	propylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	propylammonium
isopropylammonium	Initial structure accumulation	Numerical calculations	isopropylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	propylammonium
butylammonium	Initial structure accumulation	Numerical calculations	butylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	alkylammonium
hydroxylammonium	Initial structure accumulation	Numerical calculations	hydroxylammonium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	ammonium
fomamidinium	Initial structure accumulation	Numerical calculations	fomamidinium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	amidinium
acetamidinium	Initial structure accumulation	Numerical calculations	acetamidinium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	amidinium
hydrazium	Initial structure accumulation	Numerical calculations	hydrazium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	other
guanidinium	Initial structure accumulation	Numerical calculations	guanidinium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	other
azetidinium	Initial structure accumulation	Numerical calculations	azetidinium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	other
imidazolium	Initial structure accumulation	Numerical calculations	imidazolium	HOIP_cif.tar	Dryad Digital Repository	doi:10.5061/dryad.gq3rg	http://dx.doi.org/10.5061/dryad.gq3rg	Post-filtering	doi:10.17172/NOMAD/2017.03.15-1	NoMaD Repository	doi:10.17172/NOMAD/2017.03.15-1	http://dx.doi.org/10.17172/NOMAD/2017.03.15-1	other
