cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749025
title: Materials Data on TmIn5Rh by Materials Project

description: TmRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with four equivalent TmIn12 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. There are eight shorter (3.23 Å) and four longer (3.31 Å) Tm–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.23 Å. In the second In site, In is bonded to four equivalent Tm and eight equivalent In atoms to form InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra.
DOI: 10.17188/1749026
title: Materials Data on VPO4 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: 10.5281/zenodo.4498085
title: Amazon and Atlantic Forest image datasets for semantic segmentation

description: This database contains images from<strong> Amazon </strong>and <strong>Atlantic Forest </strong>brazilian biomes used for training a fully convolutional neural network for the semantic segmentation of forested areas in images from the Sentinel-2 Level 2A Satellite. The images refer to the composition of bands 4, 3, 2 and 8. Each band was converted to a byte type (0-255). The images are still divided into three main sets: training, validation and testing: <strong>Training dataset: </strong>it contains 499 and 485 GeoTIFF images (Amazon and Atlantic Forest, respectively) with 512x512 pixels and associated PNG masks (forest indicated in white and background in black color). <strong>Validation dataset</strong>: it contains 100 GeoTIFF images for each biome with 512x512 pixels and associated PNG masks used for validation step. <strong>Test dataset: </strong>it contains 20 GeoTIFF images for each biome with 512x512 pixels for testing.
DOI: 10.17188/1749027
title: Materials Data on Y3Mg2MoS8 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: 10.17188/1749029
title: Materials Data on Ca4MnN4 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: 10.17188/1749030
title: Materials Data on Th(CoP)2 by Materials Project

description: Th(CoP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Th–P bond lengths. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.34 Å. In the second Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.25 Å) and one longer (2.35 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Co1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Th4+ and five Co1+ atoms.
DOI: 10.17188/1749031
title: Materials Data on LaUAl4 by Materials Project

description: ULaAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All U–La bond lengths are 3.45 Å. All U–Al bond lengths are 3.30 Å. La is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Al atoms. All La–Al bond lengths are 3.30 Å. Al is bonded to three equivalent U, three equivalent La, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlLa3U3Al6 cuboctahedra. There are three shorter (2.80 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1749032
title: Materials Data on CrCu(PO4)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: 10.17188/1749033
title: Materials Data on U2TlSe6 by Materials Project

description: U2TlSe6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.95 Å. Tl1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent U+5.50+, two equivalent Tl1+, and two equivalent Se2- atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four equivalent U+5.50+ atoms to form a mixture of distorted corner and edge-sharing SeU4 trigonal pyramids.
DOI: 10.17188/1749034
title: Materials Data on Na3Li4Mn5O9 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: 10.17188/1749035
title: Materials Data on InGa3 by Materials Project

description: InGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In is bonded to twelve equivalent Ga atoms to form InGa12 cuboctahedra that share corners with twelve equivalent InGa12 cuboctahedra, edges with twenty-four equivalent GaIn4Ga8 cuboctahedra, faces with six equivalent InGa12 cuboctahedra, and faces with twelve equivalent GaIn4Ga8 cuboctahedra. All In–Ga bond lengths are 3.10 Å. Ga is bonded to four equivalent In and eight equivalent Ga atoms to form GaIn4Ga8 cuboctahedra that share corners with twelve equivalent GaIn4Ga8 cuboctahedra, edges with eight equivalent InGa12 cuboctahedra, edges with sixteen equivalent GaIn4Ga8 cuboctahedra, faces with four equivalent InGa12 cuboctahedra, and faces with fourteen equivalent GaIn4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.10 Å.
DOI: 10.17188/1749037
title: Materials Data on Tb11In9Pd4 by Materials Project

description: Tb11Pd4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Tb–Pd bond lengths are 2.89 Å. There are four shorter (3.24 Å) and two longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.31 Å) and four longer (3.41 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.98 Å. There are two shorter (3.34 Å) and four longer (3.40 Å) Tb–In bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.94 Å. There are two shorter (3.42 Å) and four longer (3.45 Å) Tb–In bond lengths. In the fifth Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are a spread of Pd–In bond distances ranging from 3.05–3.16 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.13 Å. In the third In site, In is bonded to eight Tb and four equivalent Pd atoms to form face-sharing InTb8Pd4 cuboctahedra.
DOI: 10.17188/1749038
title: Materials Data on Ba2PrSnO6 by Materials Project

description: Ba2PrSnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. Pr4+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Pr–O bond lengths are 2.33 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr4+, and one Sn4+ atom.
DOI: 10.17188/1749039
title: Materials Data on Li3La by Materials Project

description: Li3La is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent La atoms. All Li–Li bond lengths are 3.22 Å. All Li–La bond lengths are 3.22 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent La atoms. All Li–La bond lengths are 3.72 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1749040
title: Materials Data on Eu2In by Materials Project

description: Eu2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent In atoms. There are three shorter (3.45 Å) and two longer (3.82 Å) Eu–In bond lengths. In the second Eu site, Eu is bonded in a 4-coordinate geometry to five equivalent In atoms. There are a spread of Eu–In bond distances ranging from 3.32–4.00 Å. In is bonded in a 10-coordinate geometry to ten Eu atoms.
DOI: 10.17188/1749041
title: Materials Data on CoCuP2O7 by Materials Project

description: CoCuP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.56 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two P5+ atoms.
DOI: 10.17188/1749042
title: Materials Data on Rb2SbAuCl6 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: 10.17188/1749043
title: Materials Data on OsPt(N2Cl3)2 by Materials Project

description: OsPt(N2Cl3)2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four OsPt(N2Cl3)2 ribbons oriented in the (0, 0, 1) direction. Os4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.32 Å) and two longer (2.34 Å) Os–Cl bond lengths. Pt6+ is bonded in a square co-planar geometry to four equivalent N1- atoms. All Pt–N bond lengths are 1.94 Å. N1- is bonded in a distorted L-shaped geometry to one Pt6+ and one Cl1- atom. The N–Cl bond length is 1.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Os4+ and two equivalent N1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os4+ atom.
DOI: 10.17188/1749044
title: Materials Data on Sr2LaMn2O7 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: 10.17188/1749045
title: Materials Data on Li2MgSb by Materials Project

description: Li2MgSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Li bond lengths are 3.01 Å. All Li–Mg bond lengths are 3.01 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Sb atoms to form distorted edge-sharing LiLi4Sb4 tetrahedra. All Li–Sb bond lengths are 3.01 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Mg–Sb bond lengths are 3.01 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1749046
title: Materials Data on Ba3YIrRuO9 by Materials Project

description: Ba3YRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–2.99 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.21 Å) and three longer (2.25 Å) Y–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.98 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ir4+ atom.
DOI: 10.17188/1749047
title: Materials Data on Li2VSiO5 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: 10.17188/1749048
title: Materials Data on YbTmB12 by Materials Project

description: YbTmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Yb–B bond lengths are 3.01 Å. Tm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Tm–B bond lengths are 3.01 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Yb3+, two equivalent Tm3+, and five equivalent B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.74 Å) B–B bond length.
DOI: 10.17188/1749049
title: Materials Data on Cs2Co(NO3)4 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: 10.17188/1749050
title: Materials Data on HgC4NCl3 by Materials Project

description: HgCl2C4NCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NCl clusters and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–C bond length is 1.26 Å. The C–Cl bond length is 1.60 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (3.16 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.14 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms.