cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207504
title: Materials Data on MgAl2O4 by Materials Project

description: MgAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Mg–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is two shorter (1.79 Å) and two longer (1.85 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent MgO6 octahedra. There is two shorter (1.90 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms.
DOI: 10.17188/1207505
title: Materials Data on SmPO4 by Materials Project

description: SmPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one P5+ atom.
DOI: 10.17188/1207506
title: Materials Data on Mg(IO3)2 by Materials Project

description: Mg(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1207507
title: Materials Data on Ca(TbS2)2 by Materials Project

description: Ca(TbS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.82 Å) and four longer (3.05 Å) Ca–S bond lengths. Tb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing TbS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.77–3.02 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Tb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCa2Tb4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1207508
title: Materials Data on Mg(AlSi)2 by Materials Project

description: MgAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Si4- atoms to form MgSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent MgSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Mg–Si bond lengths are 2.86 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent MgSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent MgSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.49 Å) and one longer (2.61 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Mg2+ and four equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SiMg3Al4 pentagonal bipyramids.
DOI: 10.17188/1207511
title: Materials Data on Ba(Mo3S4)2 by Materials Project

description: BaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ba–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Mo+2.33+ atoms.
DOI: 10.17188/1207513
title: Materials Data on Li5ReN4 by Materials Project

description: Li5ReN4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.13 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one ReN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.21 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Re–N bond lengths are 1.84 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Li1+ and one Re7+ atom. In the second N3- site, N3- is bonded to five Li1+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing NLi5Re octahedra. The corner-sharing octahedra tilt angles range from 60–66°.
DOI: 10.17188/1207514
title: Materials Data on GaCuTe2 by Materials Project

description: CuGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing TeGa2Cu2 tetrahedra.
DOI: 10.17188/1207515
title: Materials Data on Ba(AlTe2)2 by Materials Project

description: Ba(AlTe2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ba–Te bond lengths are 3.65 Å. Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207516
title: Materials Data on MgP4 by Materials Project

description: MgP4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six P+0.50- atoms to form MgP6 octahedra that share corners with four equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–P bond distances ranging from 2.63–2.89 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Mg2+ and two equivalent P+0.50- atoms to form distorted PMg2P2 tetrahedra that share corners with two equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Mg2+ and three P+0.50- atoms to form PMgP3 tetrahedra that share corners with five equivalent MgP6 octahedra and corners with nine PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–78°. The P–P bond length is 2.27 Å.
DOI: 10.17188/1207520
title: Materials Data on Li5SiAs3 by Materials Project

description: Li5SiAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent SiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Li–As bond lengths. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.83 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.64 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.66 Å) Si–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Si4+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4+ atom.
DOI: 10.17188/1207521
title: Materials Data on Ba(CeS2)2 by Materials Project

description: Ba(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.23 Å) Ba–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.22 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Ce3+ atoms.
DOI: 10.23729/8b269a23-9002-4b2e-b0cf-71e9f17c8856
title: Carbonated concrete preview

description: Samples are Portland cement concrete and alternate binding material concrete. One sample of each material has been treated with carbon dioxide, the other two are reference samples. Our aim was to see if X-ray tomography could be used to detect the effects of the carbon dioxide treatment and especially carbonation depth. Preview of PAS-dataset https://doi.org/10.23729/bba5b29c-fa92-4677-87ef-8ce8db14795c
DOI: 10.17188/1207522
title: Materials Data on Tm2Ti2O7 by Materials Project

description: Tm2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.46 Å) Tm–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1207523
title: Materials Data on CsNd5Se8 by Materials Project

description: CsNd5Se8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.40 Å) Cs–Se bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.41 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.02 Å) and four longer (3.21 Å) Nd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+ and five Nd3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+ and five Nd3+ atoms.
DOI: 10.17188/1207524
title: Materials Data on LaBPd3 by Materials Project

description: LaPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Pd atoms to form LaPd12 cuboctahedra that share corners with twelve equivalent LaPd12 cuboctahedra, faces with six equivalent LaPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All La–Pd bond lengths are 3.12 Å. Pd is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing PdLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.21 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent LaPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.15156/bio/sh425714.07fu
title: SH425714.07FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh425715.07fu
title: SH425715.07FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh425716.07fu
title: SH425716.07FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh1792591.08fu
title: SH1792591.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh1792592.08fu
title: SH1792592.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh1792593.08fu
title: SH1792593.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.