Material Properties Data and References

This site collects information for development of open-access databases/repositories related to material properties under varying pressures and temperatures. Target audiences are the materials high pressure communities in geosciences, physics, and engineering and the planetary impact processes communities.

Overview of Open Science High-Pressure Material Properties Database Initiative June 2023

Link to HPEOS database technical description and materials for discussion at APS SCCM Meeting, June 2023:

Database design specifications, example MongoDB database, example metadata:

https://ucdavis.box.com/s/cpx4b6zv1whfwmn1kzm9td1l49euqjv3

Previous presentations

Presentation Slides ‘Open Science Opportunities and Challenges for theHigh-Pressure Community’ by S. T. Stewart, CMAP Group Meeting, January 20, 2023

DOWNLOAD CMAP PRESENTATION PDF FILE

If you are interested in participating/supporting high-pressure materials open science initiatives, please email Sarah (ststewart at ucdavis.edu).

Shorter presentation at NIF/JLF User Meeting 2/22/23:

NIF/JLF presentation PDF

What kinds of data are desired for these communities?

For minerals and rocks/ices and melts/fluids properties desired in open access repos:

Equations of state (P-V-T): static, dynamic lab data and ab initio calculations; phase diagrams
Thermophysical properties: heat capacities, electrical and thermal conductivities, Grueneisen parameters, thermal expansion, sound speeds; opacities
Crystallography: structure parameters, elastic and shear moduli
Spectroscopic/optical properties: absorption/transmission spectra; index of refraction; pressure range for transparency under shock or ramp
Magnetic properties
Rheological properties: (quasi-static) failure; HEL; viscosity; fragmentation
Mixtures/compounds: mixture theory; phase diagrams; porosity?

In progress below:

collect available databases and references for material properties (emphasis on geo-materials and lab standards)
Collect information about open access standards and initiatives
Explore other examples of database structures and data format standards:

XML format examples below (thermoML; chem CXML)
JSON format also used for no-SQL databases. E.g. MongoDB in materialsproject.org

(not including superconductors, organic materials,….)

Please submit additional resources or corrections via our submission form

Name	Tags	URL
CODATA Fundamental Constants 2018 update		aip.scitation.org
AGU Reference Shelf Vol 2: Minerals (1995)	BookGeo	agupubs.onlinelibrary.wiley.com
AGU Reference Shelf Vol 3: Rocks (1995)	BookGeo	agupubs.onlinelibrary.wiley.com
IHED Shock Wave Database: RusBank	Digital-dataGeo	www.ihed.ras.ru
NIST-JANAF Thermochemical Tables	ThermoGeo	janaf.nist.gov
CRC Materials Science and Engineering Handbook	Book	www.taylorfrancis.com
CRC Handbook of Chemistry and Physics 103rd Edition	Thermo	hbcp.chemnetbase.com
NIST Thermodynamics Research Center	ThermoClathratesLiquidsAlloysOrganics	www.nist.gov
CALPHAD — many items in page	ThermoDesktop-softwareDigital-data	(open page)
Caltech Minerals Spectroscopy Server	Spectra-optical-propsGeo	minerals.gps.caltech.edu
Spectral Databases for Raman	Spectra-optical-propsGeo	www.irug.org
SpectraBase	Spectra-optical-props	spectrabase.com
USGS Spectral Library	Spectra-optical-propsGeo	www.usgs.gov
RRUFF Database (raman, xrd minerals)	Spectra-optical-propsGeoMinerals	rruff.info
Fundamentals of Rock Physics (2021)	BookGeo	www.cambridge.org
Phase Diagrams of the Elements (1991)	Book	www.ucpress.edu
High Pressure Phase Transformations Handbook 1-2 (1992) 3 (1996)	Book	www.routledge.com
Phase Transformations of Elements Under High Pressure (Advances in Metallic Alloys Book 4) (2018)	Book	www.amazon.com
IVTANTHERMO database for thermodynamic properties of individual substances	ThermoDesktop-software	iopscience.iop.org
High-Pressure Mineral Database	GeoMinerals	sites.google.com
Atoms Under Pressure (AUP) Database	Ab initio	rahmlab.com
Open Quantum Materials Database	Ab initio	oqmd.org
First-Principles Equation of State (FPEOS) Database	Ab initioGeo	militzer.berkeley.edu
The Materials Project	Ab initioDOE	materialsproject.org
Materials Virtual Lab (software tools and teaching materials; supporting The Materials Project)	Ab initioDOENSFONR	materialsvirtuallab.org
NIST Chemistry WebBook		webbook.nist.gov
Compounds and Alloys Under High Pressure A Handbook (1998)	Book	www.routledge.com
Space Materials DataBase	Alloys	www.spacematdb.com
High Throughput Experimental Materials Database (HTEM DB)	Inorganic	htem.nrel.gov
Evaluated Nuclear Data File (ENDF)	Nuclear	www-nds.iaea.org
HED (High Explosives database) at LANL	Restricted-licensed	moved behind the fence
LASL Shock Hugoniot Data (Marsh 1980; zip file enclosed; and in RusBank)	BookDigital-dataGeo	impacts.wiki
Atom-in-jellium database	Digital-data	gdo-hdp.llnl.gov
LANL SESAME EOS Tables	GeoRestricted-licensed	www.lanl.gov
LANL TOPS Opacities	X-ray	aphysics2.lanl.gov
OpenCalphad	Digital-dataThermo	www.opencalphad.com
Thermo-Calc Software	Desktop-softwareThermo	thermocalc.com
AFLOW: Automatic - FLOW for Materials Discovery	Desktop-softwareAb initioNSF	www.aflowlib.org
NOMAD computational initiative	Ab initioCodes	www.nomad-coe.eu
Computational 2D Materials Database (C2DB)	Ab initio	cmr.fysik.dtu.dk
LBNL x-ray data booklet	X-ray	xdb.lbl.gov
Henke x-ray transmission calculator	X-ray	henke.lbl.gov
XCOM: Photon Cross Sections Database (many tools; open for more)	X-ray	www.nist.gov
SRIM - The Stopping and Range of Ions in Matter	Desktop-software	www.srim.org
Knovel technical references, material property data (e.g., optical constants in solids)	Spectra-optical-propsBook	app.knovel.com
The ENKI Project	ThermoCodesGeoDigital-dataNSF	enki-portal.org
WORM (Water-Organic-Rock-Microbe) Portal	ThermoGeoAqueousDigital-dataCodesNSF	worm-portal.asu.edu
IEDA2: EarthChem, LEPR/traceDs, SESAR	GeoDigital-dataNSF	www.iedadata.org
ASU Thermal Emission Spectral Library	Spectra-optical-propsGeoDigital-dataNASAMinerals	tes.asu.edu
PDS Geosciences Node Spectral Library: RELAB (reflectance spectra) and XAS Synthesized Glasses	Spectra-optical-propsX-rayDigital-dataNASAGeoMinerals	pds-speclib.rsl.wustl.edu
The Infrared Spectra of Minerals (1974)	BookSpectra-optical-propsMinerals	pubs.geoscienceworld.org
The Sadtler infrared spectra handbook of minerals and clays (1982)	BookSpectra-optical-propsMinerals	worldcat.org
Single-Crystal Elasticity Database (COMPRES; Princeton)	CrystallographyNSFMinerals	duffy.princeton.edu
Crystallography Open Database (COD)	CrystallographyDigital-dataOpen-repo	www.crystallography.net
Inorganic Crystal Structure Database (ICSD)	CrystallographyDigital-data	icsd.fiz-karlsruhe.de
Mineral Database	GeoDigital-dataMinerals	trekgeo.net
VLav: Virtual Laboratory for Earth and Planetary Materials	MineralsThermoAb initio	mineralscloud.com
MinDat.org	GeoMinerals	www.mindat.org
MinCryst: Crystallographic and Crystallochemical Database for Minerals and their Structural Analogues	GeoCrystallographyMinerals	database.iem.ac.ru
American Mineralogist Crystal Structure Database	GeoMinerals	rruff.geo.arizona.edu
IMA Database of Mineral Properties	GeoMinerals	mineralogy-ima.org
Mineral and Petrology Databases	GeoMinerals	www.minsocam.org
Single crystal elastic constants and calculated aggregate properties: a handbook by Simmons and Wang (2nd Edition 1971)	MineralsGeoCrystallographyE-book	archive.org
Refractive indices of minerals and synthetic compounds (Shannon et al. 2017)	MineralsSpectra-optical-propsGeo	doi.org
Refractiveindex.info	Spectra-optical-props	refractiveindex.info
ASM Handbooks Online (open for list of Handbooks)	AlloysThermoBookSubscription	dl.asminternational.org
Thermophysical Properties of Matter Database (TPMD) hosted at Cindas Data (includes Touloukian book series)	ThermoSubscription	cindasdata.com
Springer Materials (Landolt-Bornstein, mechanical, thermo, optical properties etc.)	ThermoDigital-dataNMRSubscription	materials.springer.com
ACerS-NIST Phase Equilibrium Diagram Products (ceramics; inorganic)	ThermoSubscription	ceramics.org
SIGMELTS: software to model electrical properties of geological materials	GeoThermo	calcul-isto.cnrs-orleans.fr
Elements, oxides, and silicates : high-pressure phases with implications for the earth's interior by Liu and Bassett (1986)	BookGeoThermo	search.library.ucdavis.edu
Perple_X	GeoDesktop-softwareThermoOpen-repoMineral-systems	www.perplex.ethz.ch
BurnMan	GeoThermoOpen-repoMineral-systems	geodynamics.github.io
HeFESTo by L. Stixrude and C. Lithgow-Bertelloni, 2005-	GeoThermoOpen-repoMineral-systems	github.com
Deformation-Mechanism Maps, The Plasticity and Creep of Metals and Ceramics by Frost and Ashby (1982)	E-bookGeoMineralsRheology	defmech.engineering.dartmouth.edu
Compilation of Shock Hugoniot Data and Hugoniot Melting Points for the Elements by Schroeder & McMaster (1972)	Shock	www.osti.gov
Static and Dynamic High Pressure Mineral Physics by Fei and Walter (2022)	BookMineralsGeo	www.cambridge.org
The Rock Physics Handbook (3rd Ed. 2020; Eds. Mavko, Mukerji, Dvorkin)	BookE-bookGeo	www.cambridge.org
Water Structure and Science	AqueousLiquidsGeo	water.lsbu.ac.uk
Astromaterials Data System	GeoMeteorites	astromat.org

Name	Tags	URL
⭐ US Federal and EU Requirements for Open Data and Codes (2022-2023)	Policies-practices	(open page - NASA, NSF, DOE, EU)
NIST Thermodynamics Research Center	Thermo	www.nist.gov
CALPHAD — many items in page	Thermo	(open page)
ThermoML XML	Data-formatsThermo	www.nist.gov
CML Chemical Markup Language XML	Data-formats	www.xml-cml.org
International shock-wave database project : report of the requirements workshop (2012)	Data-formats	www.osti.gov
NIST Materials Data Curation System	Data-formats	www.nist.gov
Materials Genome Initiative	Mats to Apps Ecosystem	www.mgi.gov
LLNL MIDAS: Material Implementation, Database, and Analysis Source	Mats to Apps Ecosystem	pls.llnl.gov
data.gov	Search-tool	data.gov
code.gov	Search-tool	code.gov
DOE Data Explorer	Search-tool	www.osti.gov
Google Dataset Search	Search-tool	datasetsearch.research.google.com
Registry of Research Data Repositories	Search-tool	www.re3data.org
NAS Workshop Report: Developing a Toolkit for Fostering Open Science Practices (2021)	Policies-practices	nap.nationalacademies.org
Ten Simple Rules for the Care and Feeding of Scientific Data	Policies-practices	journals.plos.org
UNESCO Open Science	Policies-practices	www.unesco.org
Dataverse Project	Open-repos	dataverse.org
Zenodo	Open-repos	zenodo.org
Directory of Open Access Preprint Repositories	Open-repos	doapr.coar-repositories.org
US Science.gov	Open-repos	www.science.gov
DRYAD (UC System repository as of 2019)	Open-repos	datadryad.org

Example data initiatives in other fields

Material Properties Data and References

Overview of Open Science High-Pressure Material Properties Database Initiative June 2023

Previous presentations

Material Properties References (geo to plasmas)

Open access policies, data standards and search tools