cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687172
title: Materials Data on RbVP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687173
title: Materials Data on V2Fe3Sn(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687174
title: Materials Data on Ce5AgPb3 by Materials Project

description: Ce5AgPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ce–Pb bond lengths are 3.48 Å. In the second Ce site, Ce is bonded to two equivalent Ag and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing CeAg2Pb5 pentagonal bipyramids. Both Ce–Ag bond lengths are 3.21 Å. There are a spread of Ce–Pb bond distances ranging from 3.27–3.42 Å. Ag is bonded to six equivalent Ce atoms to form distorted face-sharing AgCe6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1687175
title: Materials Data on BaMo4O15 by Materials Project

description: BaMo4O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.15 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.23 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mo–O bond distances ranging from 1.75–2.22 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one Mo atom. In the third O site, O is bonded in a linear geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom.
DOI: 10.17188/1687176
title: Materials Data on Li4Fe5Sb3O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687177
title: Materials Data on Li5Cr2Fe5O12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687178
title: Materials Data on Li2CdAg by Materials Project

description: Li2AgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AgCd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Ag and one Cd atom. The Li–Ag bond length is 2.58 Å. The Li–Cd bond length is 2.88 Å. Ag is bonded in a linear geometry to two equivalent Li atoms. Cd is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1687179
title: Materials Data on TiAl2Zn by Materials Project

description: TiZnAl2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Zn and eight equivalent Al atoms to form TiAl8Zn4 cuboctahedra that share corners with twelve equivalent TiAl8Zn4 cuboctahedra, edges with eight equivalent ZnTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Al4Zn4 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with six equivalent TiAl8Zn4 cuboctahedra, and faces with eight equivalent AlTi4Al4Zn4 cuboctahedra. All Ti–Zn bond lengths are 2.81 Å. All Ti–Al bond lengths are 2.78 Å. Zn is bonded to four equivalent Ti and eight equivalent Al atoms to form ZnTi4Al8 cuboctahedra that share corners with twelve equivalent ZnTi4Al8 cuboctahedra, edges with eight equivalent TiAl8Zn4 cuboctahedra, edges with sixteen equivalent AlTi4Al4Zn4 cuboctahedra, faces with four equivalent TiAl8Zn4 cuboctahedra, faces with six equivalent ZnTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Al4Zn4 cuboctahedra. All Zn–Al bond lengths are 2.78 Å. Al is bonded to four equivalent Ti, four equivalent Zn, and four equivalent Al atoms to form AlTi4Al4Zn4 cuboctahedra that share corners with twelve equivalent AlTi4Al4Zn4 cuboctahedra, edges with eight equivalent TiAl8Zn4 cuboctahedra, edges with eight equivalent ZnTi4Al8 cuboctahedra, edges with eight equivalent AlTi4Al4Zn4 cuboctahedra, faces with four equivalent TiAl8Zn4 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, and faces with ten equivalent AlTi4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1687180
title: Materials Data on Li4V2SiGeO10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687181
title: Materials Data on Li2MnVP2(O4F)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687182
title: Materials Data on ZnSiTc2 by Materials Project

description: Tc2ZnSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2ZnSi ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Zn2+ and one Si4+ atom. The Tc–Zn bond length is 2.64 Å. The Tc–Si bond length is 2.26 Å. Zn2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1687183
title: Materials Data on Ce3Y by Materials Project

description: Ce3Y is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to nine Ce and three equivalent Y atoms to form CeCe9Y3 cuboctahedra that share corners with eighteen equivalent CeCe9Y3 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with six equivalent YCe6Y6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. All Ce–Y bond lengths are 3.49 Å. Y is bonded to six equivalent Ce and six equivalent Y atoms to form YCe6Y6 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent YCe6Y6 cuboctahedra, and faces with twelve equivalent CeCe9Y3 cuboctahedra. All Y–Y bond lengths are 3.45 Å.
DOI: 10.17188/1687184
title: Materials Data on VPH11O9 by Materials Project

description: VP(HO)7(H2O)2 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional and consists of eight water molecules and one VP(HO)7 framework. In the VP(HO)7 framework, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.
DOI: 10.17188/1687186
title: Materials Data on BaSr4 by Materials Project

description: BaSr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Sr atoms to form BaBa6Sr6 cuboctahedra that share corners with six equivalent BaBa6Sr6 cuboctahedra, corners with six SrSr12 cuboctahedra, edges with six equivalent BaBa6Sr6 cuboctahedra, edges with eighteen SrBa3Sr9 cuboctahedra, faces with six equivalent BaBa6Sr6 cuboctahedra, and faces with twelve equivalent SrBa3Sr9 cuboctahedra. All Ba–Ba bond lengths are 4.30 Å. All Ba–Sr bond lengths are 4.35 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Ba and nine Sr atoms to form SrBa3Sr9 cuboctahedra that share corners with twelve SrBa3Sr9 cuboctahedra, edges with six equivalent BaBa6Sr6 cuboctahedra, edges with eighteen SrBa3Sr9 cuboctahedra, faces with six equivalent BaBa6Sr6 cuboctahedra, and faces with twelve SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and six longer (4.30 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. All Sr–Sr bond lengths are 4.30 Å. In the third Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and six longer (4.30 Å) Sr–Sr bond lengths. In the fourth Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrSr12 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrSr12 cuboctahedra, and faces with eighteen SrSr12 cuboctahedra. There are three shorter (4.28 Å) and nine longer (4.30 Å) Sr–Sr bond lengths. In the fifth Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and nine longer (4.30 Å) Sr–Sr bond lengths.
DOI: 10.17188/1687187
title: Materials Data on SmGa6 by Materials Project

description: SmGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing SmGa12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.27 Å) Sm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm and five Ga atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Sm and three Ga atoms. The Ga–Ga bond length is 2.49 Å.
DOI: 10.17188/1687188
title: Materials Data on Fe10CoN8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.25919/kytn-9302
title: Parkes observations for project P1021 semester 2020OCTS_04

description: We propose to continue our observations of PSR J1653-45, a 951-ms pulsar in a long, 1.5-yr orbit, and experiences apparent eclipses whose duration and nature have yet to be fully understood. Binary pulsars are valuable objects of scientific study, allowing for a wide range of applications, including tests of gravity, probes of the neutron star equation of state, and fossil records of stellar evolution. Long spin-period pulsars in binary systems are generally much rarer than faster-spinning `recycled’ pulsars, and represent an under-explored region of pulsar binary evolution. Based upon previous Parkes proposals, our understanding of this pulsar has significantly increased. We have detected the pulsar in previously unexplored regions of its orbit, and have constrained the duration of the eclipse, such that a targeted campaign in the 2021APRS semester (during which the next eclipse is expected) will provide the breakthrough needed to solve and understand this pulsar. For the 2020OCTS semester, we propose a lower-cadence monitoring campaign, intended to allow these future observations to be successfully-phase connected with the existing dataset, maximising their scientific utility. We also propose to conduct a small set of high-cadence observations of PSR J1653-45 intended to characterise its emission and explore any short-term variability which may be inhibiting our ability to determine a timing solution. Through this, we hope to gain a greater understanding of this pulsar’s properties and how it fits into this under-explored class of unrecycled pulsar binaries.
DOI: 10.17188/1687190
title: Materials Data on CdRh2Pb by Materials Project

description: Rh2CdPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Cd and four equivalent Pb atoms. All Rh–Cd bond lengths are 2.86 Å. All Rh–Pb bond lengths are 2.86 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Cd–Pb bond lengths are 3.30 Å. Pb is bonded in a 8-coordinate geometry to eight equivalent Rh and six equivalent Cd atoms.
DOI: 10.17188/1687191
title: Materials Data on Mg2Ta2NiO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687192
title: Materials Data on Nd(BIr)2 by Materials Project

description: Nd(IrB)2 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded to four equivalent Ir and four equivalent B atoms to form distorted face-sharing NdB4Ir4 hexagonal bipyramids. All Nd–Ir bond lengths are 3.07 Å. All Nd–B bond lengths are 2.88 Å. Ir is bonded in a 1-coordinate geometry to two equivalent Nd and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.18–2.35 Å. B is bonded in a 8-coordinate geometry to two equivalent Nd, five equivalent Ir, and one B atom. The B–B bond length is 1.82 Å.
DOI: 10.17188/1687193
title: Materials Data on YbEu(FeO2)4 by Materials Project

description: YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent EuO6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Yb–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent EuO6 octahedra, and edges with four equivalent YbO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Eu–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent EuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one EuO6 octahedra, corners with two equivalent YbO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+, two equivalent Eu2+, and one Fe3+ atom to form distorted OYbEu2Fe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb2+, one Eu2+, and one Fe3+ atom to form distorted OYb2EuFe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids.
DOI: 10.17188/1687194
title: Materials Data on KNiN by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687195
title: Materials Data on ErFe2SiC by Materials Project

description: ErFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Er–Si bond lengths. All Er–C bond lengths are 2.55 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.35 Å) and one longer (2.36 Å) Fe–Si bond lengths. The Fe–C bond length is 1.77 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Er3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CEr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1687196
title: Materials Data on Ru(CN)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations