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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

COMPASS-FME Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) Experiment Level 1 Sensor Data v2-1

This is the version 2-1 Level 1 (L1) data release for COMPASS-FME environmental sensors located at our Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) experimental site. This manipulative, ecosystem-scale TEMPEST experiment addresses the potential for freshwater and estuarine-water disturbance events to alter tree function, species composition, and ecosystem processes in a deciduous coastal forest in MD, USA. The experiment uses a large-unit (2000 m2), un-replicated experimental design, with three 50 m × 40 m plots serving as control, freshwater, and estuarine-water treatments. L1 data are close to raw, but are units-transformed and have out-of-instrument-bounds, out-of-service, and outlier flags added. Duplicates and missing data are removed but otherwise these data are not filtered, and have not been subject to any additional algorithmic or human QA/QC. Any scientific analyses of L1 data should be performed with care. **This dataset will be updated quarterly with new data for the duration of the project** This dataset includes: - An overall dataset README file that describes the current version, gives citation and contact information, etc. - Site- and year-specific folders, each holding variable-specific CSV (comma separated value) data files for each site and plot in that year. - Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, detailed flood times, as well as a general description of the site. - Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are normally logged every 15 minutes. Please see v2-1 TEMPEST L1 Sensor Package Quick Start.pdf for detailed information on data package structure, temporal coverage, and versioning. The TEMPEST flood events occurred on the following dates. They lasted for ~10 hours each day and delivered ~80,000 gallons to each plot; many data streams are available at 1 or 5 minute frequency during these periods. * Tests: Aug 25 (fresh plot) and Sep 9 (salt plot), 2021 * TEMPEST 1: June 22, 2022 * TEMPEST 2: June 6-7, 2023 * TEMPEST 3: June 11-13, 2024 This dataset was updated 2026-03-12: (i) data now go through 2025-12-31 (previous end was 2025-06-30) and (ii) dataset and file names updated to “…v2-1” (previously was “v2-0”).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on CaMg14VO16 by Materials Project

CaMg14VO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.27 Å) Ca–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) V–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.13 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and four Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent V2+ atoms to form OMg4V2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.18 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.13 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Advancements in the Aerosol Robotic Network (AERONET) Version 3 database – automated near-real-time quality control algorithm with improved cloud screening for Sun photometer aerosol optical depth (AOD) measurements

The Aerosol Robotic Network (AERONET) has provided highly accurate, ground-truth measurements of the aerosol optical depth (AOD) using Cimel Electronique Sun–sky radiometers for more than 25 years. In Version 2 (V2) of the AERONET database, the near-real-time AOD was semiautomatically quality controlled utilizing mainly cloud-screening methodology, while additional AOD data contaminated by clouds or affected by instrument anomalies were removed manually before attaining quality-assured status (Level 2.0). The large growth in the number of AERONET sites over the past 25 years resulted in significant burden to the manual quality control of millions of measurements in a consistent manner. The AERONET Version 3 (V3) algorithm provides fully automatic cloud screening and instrument anomaly quality controls. All of these new algorithm updates apply to near-real-time data as well as post-field-deployment processed data, and AERONET reprocessed the database in 2018. A full algorithm redevelopment provided the opportunity to improve data inputs and corrections such as unique filter-specific temperature characterizations for all visible and near-infrared wavelengths, updated gaseous and water vapor absorption coefficients, and ancillary data sets. The Level 2.0 AOD quality-assured data set is now available within a month after post-field calibration, reducing the lag time from up to several months. Near-real-time estimated uncertainty is determined using data qualified as V3 Level 2.0 AOD and considering the difference between the AOD computed with the pre-field calibration and AOD computed with pre-field and post-field calibration. This assessment provides a near-real-time uncertainty estimate for which average differences of AOD suggest a +0.02 bias and one sigma uncertainty of 0.02, spectrally, but the bias and uncertainty can be significantly larger for specific instrument deployments. Long-term monthly averages analyzed for the entire V3 and V2 databases produced average differences (V3–V2) of +0.002 with a ±0.02 SD (standard deviation), yet monthly averages calculated using time-matched observations in both databases were analyzed to compute an average difference of −0.002 with a ±0.004 SD. The high statistical agreement in multiyear monthly averaged AOD validates the advanced automatic data quality control algorithms and suggests that migrating research to the V3 database will corroborate most V2 research conclusions and likely lead to more accurate results in some cases.

David M. Giles↗
DOE OSTI2024

Data and scripts associated with a manuscript on a meta-analysis synthesizing stream biogeochemical response to wildfires across space and time (v2)

This data package is associated with the publication “Catchment characteristics modulate the influence of wildfires on nitrate and dissolved organic carbon in lotic systems across space and time: A meta-analysis” submitted to Global Biogeochemical Cycles (Cavaiani et al. 2025). This study uses meta-analytical techniques to evaluate the effect of wildfire on in-stream responses in burned and unburned watersheds. The study aims to provide additional insight into the range of responses and net influences that wildfires have on hydro-biogeochemistry across broad spatial scales, burn extents, and the persistence of water-quality change. This study compiles data and metadata from 18 total publications that includes 1) surface water geochemistry data (dissolved organic carbon; nitrate), 2) climate classifications, 3) year of the wildfire, 4) the time lag between when the fire occurred and when the sampling occurred, and 5) study design of the publication. In total, this meta-analysis draws data that spans 8 climate guilds, 3 biomes, 62 watersheds, and 20 unique wildfires. See Sites_meta_data.csv for citations of the papers used in this meta-analysis. All R scripts and the associated data can also be found on GitHub at This data package was originally published in March 2024. It was updated in April 2025 (v2; new and modified files). See the change history section in the readme for more details. This data package contains five primary folders that include the following: (1) inputs; (2) output for analysis; (3) initial plots; (4) R scripts; and (5) GIS data. The data package also contains a data dictionary (dd) that provides column header definitions and a file-level metadata (flmd) file that describes every file. The “inputs” folder contains a list of all publications identified during the formal web search and an indication of whether each publication was included in the final analysis. Additionally, it includes site-level metadata, catchment characteristics, and GIS data for all publications included in the final analysis. The “Output_for_analysis” folder contains all data frames and figures generated from each R script used for additional data analysis. The “initial_plots” folder includes all exploratory figures that will be included in a supplemental and figures that will be submitted with the manuscript for publication. The “R_scripts” folder contains the scripts that perform all the data manipulations, statistical analyses, and plots. The “gis_data” folder includes shape files for each fire included in this meta-analysis. This data package contains the following file types: csv, pdf, jpeg, cpg, dbf, prj, shp, shp.ea.iso.xml, shp.iso.xml, shx.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2018

Using the cFS Command and Data Dictionary (CCDD) to Automate Software Development on Habulous

Final paper is attached. The NASA developed Core Flight System (cFS) is a reusable software architecture that has been used on multiple spaceflight missions. By using this framework, missions are able to reuse code from other missions, as well as leverage deployment onto similar computer architectures (i.e. not "reinvent the wheel" on each new mission). The success in the cFS concept can be seen in the large number of projects using cFS at FSW-2018. The Habulous project is an Earth-based testbed, used for hardware and software that may one day be used on a future space habitat unit, with many participating groups from various NASA centers and aerospace organizations around the country. The distributed nature of the various teams mean that defining (and following) an interface definition is critical on the project. Additionally, since various groups use various types of computer hardware (32/64-bit, big/little endian, Linux/VxWorks/Windows) many additional complications exist in interfacing all the various components into a final integrated system. cFS is used on the majority the flight software (FSW) in running in Habulous. But some subsystems have elected to not use cFS, and use a software bridge (called SBN_lib) to interact with the other cFS nodes in Habulous. In order to most efficiently develop the FSW, a central database is used to define and store each message sent by cFS. A Command and Data Dictionary (CDD) is something nearly universal on spacecraft, but as a team we worked to develop the CDD before the SW development was complete, and not treat it like "as built" documentation. To manage the CDD, the cFS Command and Data Dictionary (CCDD) tool was chosen (available from NASA as open source software). The CCDD tool has successfully been used to automate/autocode a large amount of software used on Habulous, as we are hoping to use it to define even more items in the future (time-triggered Ethernet (TTE) network maps, CPU scheduling). Additionally, Habulous has been exploring the use of cFS on wildly heterogeneous CPUs, and how to coordinate all those various machines using/extending the software bus – network (SBN) application in cFS, as well as TTE to coordinate message passing between various synchronized machines. The major topics to be covered in the presentation are: (1) Updating to the CCSDS_v2 extended headers (and using CPU# as subsystem ID). (2) Managing all the message identification numbers for each cFS message sent/received on any of the various CPUs. (3) Using the CCDD information to automatically generate the C-header files that define the structure for all software bus (SB) commands/telemetry messages. (4) Using the CCDD to automatically generate XML Telemetry and Command Exchange (XTCE) files, which streams display production/integration/testing in a web based display architecture (5) Extending/customizing SBN to pass messages among computers on multiple networks. (6) Using "Protobetter" inside SBN to manage different endian-ness/architectures. (7) Using SBN_lib to allow non-cFS node to communicate with cFS nodes. (8) Developing TTE network and schedule tables for all the various CPUs to use.

Hirsh, Robert L.↗
NASA NTRS2010

Highly Depleted Ethane and Slightly Depleted Methanol in Comet 21P/Giacobini-Zinner: Application of Empirical g-Factors for CH3OH Near 50K

We report high resolution (lambda/delta lambda approximately 24,000) observations of Comet 21 P/Giacobini-Zinner (21P) between approximately 2.85 -- 3.54 micrometers, obtained with NIRSPEC at Keck 2 on UT 2005 June 03 (R(sub h) = 1.12 AU, delta = 1.45 AU). These simultaneously sampled multiple emissions from the v7 band of C2H6 and the v2 and v3 bands of CH3OH, together with several hot bands of H2O, permitting a direct measure of parent volatile abundances in 21P. Our spectra reveal highly depleted C2H6 (0.13-0.14 percent relative to H2O) and CH3OH/C2H6 approximately 10, consistent with previously published abundances from observations in the IR [1,2] and millimeter sub-mm (reporting CH3OH/H2O [3]) during its previous apparition in 1998. We observed similarly high CH3OH/C2H6, and also similar rotational temperature to that measured for 21 P, in Comet 8P/Tuttle [4,5]. We used our (higher signal-to-noise) NIRSPEC observations of 8P to produce effective (empirical) CH3OH g-factors for several lines in the v2 band. These will be presented together with interpretation of our results, including constraints on the spin temperature of water. We acknowledge support from the NASA Planetary Atmospheres, Planetary Astronomy, and Astrobiology Programs and from the NSF Astronomy and Astrophysics Research Grants Program.

DiSanti, Michael A.↗
DOE OSTI2020

Materials Data on SrMg30VO32 by Materials Project

SrMg30VO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.33 Å) Sr–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.21 Å) V–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5V octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5V octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.20 Å. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to one Sr2+, four equivalent Mg2+, and one V2+ atom to form OSrMg4V octahedra that share corners with six OSrMg4V octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg4V octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30VSnO32 by Materials Project

Mg30VSnO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.15 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.15 Å) and four longer (2.16 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.05 Å) and four longer (2.20 Å) V–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.33 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form OMg5Sn octahedra that share corners with six OMg5V octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.16 Å. In the fifth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form OMg5Sn octahedra that share corners with six OMg5V octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.19 Å. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one V2+, and one Sn2+ atom to form OMg4VSn octahedra that share corners with six OMg4VSn octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4VSn octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Revisiting Voyager 2 Plasma Observations During the Uranus Flyby and Plasma Observation Requirements for Future Mission to Uranus’ Magnetosphere

We revisit the Voyager 2 (V2) plasma observations during its Uranus flyby in Jan 24, 1986. For this flyby it was found to be a highly dynamic magnetosphere with protons [1,2] and electrons [1,3] dominating the plasma environment with significant radiation belts [4,5] and large dipole tilt [6,7] relative to Uranus spin axis. The emphasis of this talk is the measurement requirement for an Ion Mass Spectrometer (IMS) 1 V ≤ E/Q ≤ 50 kV and Electron Plasma Spectrometer (ELS) 1 eV ≤ E ≤ 30 keV; in both cases a wide field-of view 360 x 90. The main measurement goal is “What is the relative composition of the major and minor ion species within Uranus’ magnetospheres, including both the inner magnetosphere, ionospheres, radiation belts and the deep magnetotail regions for both hot and cold ions?

Uranus↗
DOE OSTI2020

Materials Data on Mg30VCrO32 by Materials Project

Mg30VCrO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent CrO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (2.13 Å) and one longer (2.16 Å) Mg–O bond lengths. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.19 Å) V–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.28 Å) Cr–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.16 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.08–2.15 Å. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30VCdO32 by Materials Project

Mg30VCdO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.19 Å) V–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.26 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form a mixture of corner and edge-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of corner and edge-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of corner and edge-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.03 Å. In the eighth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.03 Å) and four longer (2.16 Å) O–Mg bond lengths. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.16 Å. In the thirteenth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.16 Å.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Voyager Observations of Magnetic Fields and Cosmic Rays in the Heliosheath

The major features of the profile of >70 MeV/nuc cosmic ray intensity (CRI) observed by Voyager 1 (V1) in the heliosheath from 2005.8 - 2010.24 are described by the empirical "CR-B" relation as the cumulative effect of variations of the magnetic field strength B. The CRI profile observed by Voyager 2 (V2) from 2008.60 to 2010.28 in the heliosheath is also described by the CR-B relation. On a smaller scale, of the order of a hundred days, a sequence of 3 CRI decreases observed by V1 during 2006 was interpreted as the effect of a propagating interplanetary shock first interacting with the termination shock, then moving past V1, and finally reflecting from the heliopause and propagating back to V1. Our observations show that the second CRI decrease in this sequence began during the passage of a "Global Merged Interaction Region" (GMIR), approx. 40 days after the arrival of the GMIR and its possible shock. The first and third CRI decreases in the sequence were associated with local enhancements of B. The magnetic field observations associated with the second sequence of 3 cosmic ray intensity decreases observed by V1 in 2007/2008 are more difficult to reconcile with the scenario of Webber et al. and the CR-B relation. The discrepancy might indicate the importance of latitudinal effects.

Burlaga, L. F.↗
DOE OSTI2020

Ordovician-Cambrian Units: Hierarchical Evaluation of Geologic Carbon Storage Resource Estimates

The Indiana Geological and Water Survey (IGWS) led subtask 1.1 to assess the regional distribution and estimate the storage capacity of Ordovician-Cambrian stratigraphic units located within the partnership region. A comprehensive data set of wireline logs and petrophysical information was used to generate these interpretations. These data include core analysis for porosity and permeability, mercury injection capillary pressure (MICP), and existing well data including location and stratigraphic information. This report includes storage resource estimates (SREs) for three potential storage reservoirs(limestone and dolostone from the Upper Ordovician Trenton Limestone/Black River Group and equivalent units, the Middle Ordovician St. Peter Sandstone, and primary target reservoir rocks of the Lower Ordovician and Upper Cambrian Knox Supergroup and equivalent units) calculated using six methodologies: (1) a fixed value of porosity of 10 percent in all units evaluated; (2) a unique average porosity (per well) from wireline-derived porosity (neutron, sonic, and/or density porosity for each unit); (3) porosity values from core analysis; (4) a depth-dependent porosity model (Knox Supergroup only); (5) porosity based on a model based on petrophysical facies; and (6) SREs using National Energy Technology Laboratory’s CO2 Storage prospeCtive Resource Estimation Excel aNalysis (CO2-SCREEN beta V2). All methods used the same values for thickness for each unit. However, the areal extent of each assessment was limited by the data available for each method. Estimated volumes were calculated in 1-by-1 kilometer grid cells and summarized as county and total stratigraphic unit volumes. The resultant SREs mass are displayed using boxplots, which allow for comparing data statistics (mean values and variability) between methods. Differences observed in SRE results from the six methods are mainly attributable to differences in the data and conceptual models used to interpret or estimate porosity in each method. Based on this systematic variability between methods, it is inferred that methods 1, 4, and 6 are best used for regional-scale reconnaissance estimates of storage capacity while methods 2, 3, and 5 are more appropriate for local scales where more data is required. All estimates are data-density dependent and different methods require different amounts of data for reasonable assessments. ArcMap 10.5.1 software was used to portray SREs to help visualize spatial variance of estimates for each methodology, and more importantly, to highlight those areas having the greatest total storage potential estimates.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Energy Exascale Earth System Model v2.0.1

First patch release of v2.0.0 Changes since v2.0.0 [Important change] Fix ocean threading bug seen in debug cases on Chrysalis with Intel 20.0.4. Was introduced around time of v2.0.0 tag. Does not change v2.0.0 answers on Chrysalis because those didn't use threading or debugging. [EAM] Add semi-lagrangian tracer transport for theta-l (F90 and C++), add new algorithm for finding tropopause, add DSCREAM to allow v2 and SCREAM settings in same code such as adjust_ps [EAM-MMF] 60L default, allow C++ back end of RRTMGP (EAM too). [EAMxx] add nu-top functionality, fix forcing functor, add ttype9 and dcmip2012 tests 2.1, 2.2, and 3 HOMME: remove obsolete remap algs, option to specify dynamics alg indep of tracer, new sponge layer, add imex tests [ELM] Add topography-based subgrid (topounits), add FATES-ELM Nitro., Phos. and CH4 coupling, add land-use ts for NARRM, add lulc for SSP3 RCP7, Fix nutrient fertilization exp test and carbon isotope flux, Fix xactive lnd dry deposition, add lake water storage option, fix plant hydraulics 2d params, fix carbon budget calc, fix soil nutrient conc. bug, fix mosart dam bug, add test for new ELM, MOSART features, fix bug in O3 dry dep stomatal resistances, fix plant hydraulics restart BFB error, update mkmapdata. [MOSART] fix bug for reading the latitude from an unstructured input file, fix oversat in bubble test. [MPAS-ocean] Add CFC11, CFC12 tracers, add 2D spherical transport tests, fix del4 tracer mixing, add MARBL ocean tracer mixing, modify harmonic analysis options, add GPU port of vmix routines, fix calc of ML-averaged BV freq. [MPAS-seaice] Change extents of initial polar disks for oRRS18to6v3 grid, fix ice BGC with MARBL, update spherical test cases, fix DON coupling, Remove Cf from sea ice constants. [MPAS-landice] add CRYO1850-4xCO2 compset [CIME] add GCP, ANL GCE, Spock, Perlmutter, deprecate config_compilers.xml, fix and clean-up cmake macros, fix slurm bindings, refactor CIME internal testing, cleanup SCORPIO perf data, allow position independent compset naming, [also] update v2 benchmarking suite, extend e3sm_prod with throughput and memory checks

E3SM Project, DOE↗
DOE OSTI2020

Materials Data on Li3V(BO2)5 by Materials Project

Li3V(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.79 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.52 Å. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share an edgeedge with one VO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.08–2.34 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one VO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent V2+, and one B3+ atom to form distorted edge-sharing OLiV2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3AlVS7 by Materials Project

La3VAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.48 Å. V2+ is bonded to six equivalent S2- atoms to form face-sharing VS6 octahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) V–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Organic Matter Concentration and Composition in November 2021 and April 2022 from 12 Streams Impacted by the 2020 Holiday Farm Fire (v2)

This dataset represents results from a field study aiming to understand storm induced transport of pyrogenic materials to streams impacted by varying degrees of burn severity. Time series samples were collected at 5 sites within the McKenzie River Watershed (Oregon, USA) whose catchment were each completely engulfed by the 2020 Holiday Farm Fire. An additional 7 sites were sampled once during the storm. The samples were collected during storm events in November 2020, January 2021, November 2021, and April 2022. Samples were characterized for benezenepolycarboxylic acids (BPCA), ultra-high resolution mass spectrometry, dissolved organic carbon and optics (absorbance and fluorescence). Fourier-transform ion cyclotron resonance mass spectrometry (FTICR) and dissolved organic carbon data from the November 2020 (referred to as “EWEB_2020”) sampling can be found in a separate data package (doi: 10.15485/1869708). NOTE: The 2020 samples were run on FTICR-MS in two unique instances. The first run can be found in the previous data package (EWEB_2020). The second run is included in this data package. These samples were run for a second time so that the data were more directly interoperable with the other samples in this data package. We have not done any investigation into the differences/similarities between these datasets and the previously ran/published data in the other data package. This data package was originally published in November 2024. It was updated in April 2025 (v2; new and modified files). See the change history section below for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset contains (1) file-level metadata; (2) data dictionary; (3) data package readme; (4) metadata; (5) methods information; (6) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data; (7) excitation emission matrix (EEM) methods; and (8) a sub-folder with processed EEM data (9) benzene polycarboxylic acid (BPCA) concentration data; (10) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; and (11) folder of high-resolution characterization of organic matter via 12 Tesla FTICR-MS generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The EEMs sub-folder contains two additional folders; the Absorbance and Fluorescence folders which contain the processed EEMs absorbance and fluorescence data respectively. This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Arrays of Si vacancies in 4 H -SiC produced by focused Li ion beam implantation

Point defects in SiC are an attractive platform for quantum information and sensing applications because they provide relatively long spin coherence times, optical spin initialization, and spin-dependent fluorescence readout in a fabrication-friendly semiconductor. The ability to precisely place these defects at the optimal location in a host material with nano-scale accuracy is desirable for integration of these quantum systems with traditional electronic and photonic structures. Here, we demonstrate the precise spatial patterning of arrays of silicon vacancy (${V}_{Si}$) emitters in an epitaxial 4H -SiC (0001) layer through mask-less focused ion beam implantation of Li + . We characterize these arrays with high-resolution scanning confocal fluorescence microscopy on the Si-face, observing sharp emission lines primarily coming from the ${V1}^{{\prime}}$ zero-phonon line (ZPL). The implantation dose is varied over 3 orders of magnitude, leading to ${V}_{Si}$ densities from a few per implantation spot to thousands per spot, with a linear dependence between ZPL emission and implantation dose. Optically-detected magnetic resonance (ODMR) is also performed, confirming the presence of V2 ${V}_{Si}$. Our investigation reveals scalable and reproducible defect generation.

36 MATERIALS SCIENCE↗