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Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.49 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on LiBi(BO3)2 by Materials Project

LiBi(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.22 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Bi–O bond lengths are 2.17 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on LiBi(PO4)2 by Materials Project

LiBi(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.47–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.44 Å) Li–O bond lengths. In the third 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 1.97–2.46 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.37 Å) Bi–O bond lengths. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) Bi–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.62 Å. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.71 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ba3(LiBi)4 by Materials Project

Ba3(LiBi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Ba and four Bi atoms to form distorted LiBa3Bi4 tetrahedra that share a cornercorner with one BaBi6 octahedra, corners with five equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, edges with six equivalent LiBa3Bi4 tetrahedra, and faces with four equivalent LiBa3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Li–Ba bond lengths are 3.60 Å. There are a spread of Li–Bi bond distances ranging from 3.05–3.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Li and six Bi atoms. There are two shorter (3.67 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with four equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and edges with eight equivalent LiBa3Bi4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.60 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Li and three Ba atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Li, six Ba, and one Bi atom. The Bi–Bi bond length is 3.03 Å.

36 MATERIALS SCIENCE↗

libIS: a lightweight library for flexible in transit visualization

As simulations grow in scale, the need for in situ analysis methods to handle the large data produced grows correspondingly. One desirable approach to in situ visualization is in transit visualization. By decoupling the simulation and visualization code, in transit approaches alleviate common difficulties with regard to the scalability of the analysis, ease of integration, usability, and impact on the simulation. We present libIS, a lightweight, flexible library which lowers the bar for using in transit visualization. Our library works on the concept of abstract regions of space containing data, which are transferred from the simulation to the visualization clients upon request, using a client-server model. We also provide a SENSEI analysis adaptor, which allows for transparent deployment of in transit visualization. We demonstrate the flexibility of our approach on batch analysis and interactive visualization use cases on different HPC resources.

97 MATHEMATICS AND COMPUTING↗

Materials Data on LiBi(PdO2)2 by Materials Project

LiBiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to one Li1+, two equivalent Pd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLiBiPd2 tetrahedra.

36 MATERIALS SCIENCE↗

Initial Assessment of Radiometric Performance of N20 VIIRS Reflective Solar Bands Using Vicarious Approaches

The newly launched (November 18, 2017) polar-orbiting satellite of the Joint Polar Satellite System (JPSS-1), now transitioned to NOAA-20, is the follow-on mission to the SNPP (Suomi National Polar-orbiting Partnership) satellite, launched six years ago. NOAA-20 leads SNPP by a half orbit or about 50 minutes. The Visible Infrared Imaging Radiometer Suite (VIIRS) is a key sensor onboard both NOAA-20 and SNPP spacecraft with nearly identical band spectral responses. Similar to the heritage sensor MODIS, VIIRS has on-board calibration components including a solar diffuser (SD) and a solar diffuser stability monitor (SDSM) for the reflective solar bands (RSB), a V-groove blackbody for the thermal emissive bands (TEB), and a space view (SV) as background reference for calibration. This study provides an initial assessment of calibration of the NOAA-20 VIIRS reflective solar bands (RSB) by inter-comparison with measurements from SNPP VIIRS using various vicarious approaches. The first approach is based on a double difference method using observations from simultaneous nadir overpasses (SNO) with Aqua MODIS. The second is from the collected reflectances over the widely used Liby-4 desert site from 16-day repeatable orbits so each data point has the same viewing geometry relative to the site. The third approach is to use the frequent overpasses over the Dome C snow site. Results of this study provide useful information on NOAA-20 VIIRS post-launch calibration assessment and preliminary analysis of its calibration stability and consistency for the first 6 months

Wu, Aisheng↗

Evaluation of NOAA-20 VIIRS reflective solar bands calibration performance using vicarious approaches

The newly launched polar-orbiting NOAA-20 satellite is the follow-on mission to the SNPP (Suomi National Polar-orbiting Partnership) satellite. Both satellites are in an afternoon orbit with a close equatorial cross time. The Visible Infrared Imaging Radiometer Suite (VIIRS) is a key sensor onboard NOAA-20 and SNPP. The two VIIRS sensors are within the same engineering design with nearly identical spectral ranges. Its on-board calibration components include a solar diffuser and a solar diffuser stability monitor for the reflective solar bands (RSB), a V-groove blackbody for the thermal emissive bands (TEB), and a space view as background reference. This study evaluates calibration performance of the NOAA-20 VIIRS RSB using the first internally released L1B data product by NASA Land SIPS, which has consistent calibration coefficient look up tables (LUT) throughout the entire mission. Several independent vicarious approaches are used to examine the stability and consistence of reflectance. The first approach is based on a double difference method by comparison with SNPP VIIRS using observations from simultaneous nadir overpasses (SNO) with Aqua MODIS. The second is based on the reflectance trends from 16-day repeatable orbits obtained over the widely used Liby-4 desert site so each data point has the nearly same viewing angles relative to the site. The third approach is to use the frequent overpasses over the Dome C snow site. Results of this study provide NOAA-20 VIIRS post-launch calibration stability performance and radiometric agreement with SNPP for the first 18 months of mission.

VIIRS↗

Enzalutamide response in a panel of prostate cancer cell lines reveals a role for glucocorticoid receptor in enzalutamide resistant disease

Representative in vitro model systems that accurately model response to therapy and allow the identification of new targets are important for improving our treatment of prostate cancer. Here we describe molecular characterization and drug testing in a panel of 20 prostate cancer cell lines. The cell lines cluster into distinct subsets based on RNA expression, which is largely driven by functional Androgen Receptor (AR) expression. KLK3 , the AR-responsive gene that encodes prostate specific antigen, shows the greatest variability in expression across the cell line panel. Other common prostate cancer associated genes such as TMPRSS2 and ERG show similar expression patterns. Copy number analysis demonstrates that many of the most commonly gained (including regions containing TERC and MYC ) and lost regions (including regions containing TP53 and PTEN) that were identified in patient samples by the TCGA are mirrored in the prostate cancer cell lines. Assessment of response to the anti-androgen enzalutamide shows a distinct separation of responders and non-responders, predominantly related to status of wild-type AR. Surprisingly, several AR-null lines responded to enzalutamide. These AR-null, enzalutamide-responsive cells were characterized by high levels of expression of glucocorticoid receptor (GR) encoded by NR3C1 . Treatment of these cells with the anti-GR agent mifepristone showed that they were more sensitive to this drug than enzalutamide, as were several of the enzalutamide non-responsive lines. This is consistent with several recent reports that suggest that GR expression is an alternative signaling mechanism that can bypass AR blockade. This study reinforces the utility of large cell line panels for the study of cancer and identifies several cell lines that represent ideal models to study AR-null cells that have upregulated GR to sustain growth.

59 BASIC BIOLOGICAL SCIENCES↗

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015. Since its conception, MIBiG has been regularly updated to expand data coverage and remain up to date with innovations in natural product research. Here, we describe MIBiG version 4.0, an extensive update to the data repository and the underlying data standard. In a massive community annotation effort, 267 contributors performed 8304 edits, creating 557 new entries and modifying 590 existing entries, resulting in a new total of 3059 curated entries in MIBiG. Particular attention was paid to ensuring high data quality, with automated data validation using a newly developed custom submission portal prototype, paired with a novel peer-reviewing model. MIBiG 4.0 also takes steps towards a rolling release model and a broader involvement of the scientific community. MIBiG 4.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES↗

Investigation on hemolytic effect of poly(lactic co-glycolic) acid nanoparticles synthesized using continuous flow and batch processes

Abstract With the increasing interest in polymeric nanoparticles for biomedical applications, there is a need for continuous flow methodologies that allow for the precise control of nanoparticle synthesis. Poly(lactide-co-glycolic) acid (PLGA) nanoparticles with diameters of 220–250 nm were synthesized using a lab-on-a-chip, exploiting the precise flow control offered by a millifluidic platform. The association and the effect of PLGA nanoparticles on red blood cells (RBCs) were compared for fluorescent PLGA nanoparticles made by this novel continuous flow process using a millifluidic chip and smaller PLGA nanoparticles made by a batch method. Results indicated that all PLGA nanoparticles studied, independent of the synthesis method and size, adhered to the surface of RBCs but had no significant hemolytic effect at concentrations lower than 10 mg/ml.

Libi, Sumit↗

Improved Processing of High Alloy Steels for Wear Components in Energy Generation Systems, Transportation and Manufacturing Systems

Oak Ridge National Laboratory (ORNL), in Partnership with Avure Technologies Inc. and Carpenter Technology Corporation, explored methods to improve durability of steels considered essential to bearings in wind turbine applications by using hot isostatic pressing of steel alloy powders as a manufacturing method. The objective of the project was to evaluate the wear mechanism of selected high alloy tool steels, 440C, 440XH, and M62, fabricated by powder metallurgy (PM) techniques via the hot isostatic press (HIP) process, and compare these results to two conventionally produced wrought alloys, 52100 and M50. Samples from the five candidate metals were characterized microstructurally via optical and scanning microscopy methods. A micro-pit wear testing machine was purchased and used to simulate bearing loads in a wind turbine gear box The candidate samples were subsequently heat treated in accordance with industrial protocols and machined into wear test specimens suitable for the micro-pit wear testing machine. Wear testing produced surfaces that were subsequently analyzed for wear and damage using both optical microscopy and scanning electron microscopy methods. Optimized rolling-sliding experiments with a relatively small slip ratio (5%) and higher load (650N) exhibited signs of abrasive wear on all specimens, but not all specimens had the same degree of micro-pitting damage. The conventional wrought 52100 steel had the most severe micro-pitting, consisting of distorted craters, many of which were connected by micro-cracks. Cross-sectional examination showed multiple micro-cracks extending into the alloy microstructure from the same pit. The depth of the cracks was several times the depth of the micro-pit. Type 440XH had the least amount of micro-pitting damage under similar test conditions. Micro-pits on 440HX were more localized and the micro-cracks associated with them tended to avoid carbides during propagation. Abrasive processes were observed on all the test specimens and were produced by debris from mico-pitting. The combination of micro-pitting in conjunction with abrasive processes could work together to worsen the surface damage, diminishing bearing service life. The results suggest that there is a potential advantage of PM consolidated high alloy tool steels, such as 440XH produced via hot isostatic pressing to better resist micro-pitting when compared to other alloy types and wrought processing methods.

Peter, William H.↗

Advanced Materials in Support of EERE Needs to Advance Clean Energy Technologies Program Implementation

This report summarizes the program management activities for the ARRA-funded Advanced Materials in Support of EERE Needs to Advance Clean Energy Technologies sponsored by the DOE Advanced Manufacturing Office (AMO), formerly the Industrial Technologies Program (ITP). Program management activities included guidance of the technical programs, assistance with major procurements, assistance with open announcements and selection of industry partners for commercial demonstrations, development of commercialization activities, reporting of status and results to DOE headquarters and annual progress reviews. The work was organized into eight projects the strategic materials titanium, magnesium and carbon fiber, structural materials including alumina forming austenitic (AFA) and CF8C-Plus steels, materials for energy storage, materials for photovoltaic solar energy production, and advanced/field/transient materials processing. Details of the results of each of the activities under Advanced Materials in Support of EERE Needs to Advance Clean Energy Technologies are discussed in the final reports for those activities.

Rogers, Hiram↗