cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706844
title: Materials Data on BaCu5AgP2 by Materials Project

description: BaAgCu5P2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent P atoms. All Ba–Cu bond lengths are 3.53 Å. All Ba–P bond lengths are 3.45 Å. Ag is bonded to twelve Cu atoms to form a mixture of corner and face-sharing AgCu12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.91 Å) Ag–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, two equivalent Ag, two equivalent Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.69 Å. Both Cu–P bond lengths are 2.29 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ag, eight equivalent Cu, and two equivalent P atoms. Both Cu–P bond lengths are 2.75 Å. P is bonded in a 4-coordinate geometry to four equivalent Ba and five Cu atoms.
DOI: 10.17188/1706845
title: Materials Data on RbLiMn3O4 by Materials Project

description: RbLiMn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.18 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.09 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+, two equivalent Li1+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms.
DOI: 10.17188/1706846
title: Materials Data on In by Materials Project

description: In is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. In is bonded to twelve equivalent In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.43 Å) In–In bond lengths.
DOI: 10.17188/1706847
title: Materials Data on LiFeF3 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: 10.17188/1706848
title: Materials Data on LiV4O8 by Materials Project

description: LiV4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.10 Å) Li–O bond length. There are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two V+3.75+ atoms. In the second O2- site, O2- is bonded to four V+3.75+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.75+ atoms.
DOI: 10.17188/1706849
title: Materials Data on C by Materials Project

description: C is Graphite structured and crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length.
DOI: 10.17188/1706850
title: Materials Data on LiNi(PO3)3 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: 10.17188/1706851
title: Materials Data on La3Nd(CuO4)2 by Materials Project

description: NdLa3(CuO4)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.74 Å) Nd–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.75 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1706852
title: Materials Data on YWBrO4 by Materials Project

description: YWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.50 Å. There are one shorter (2.93 Å) and two longer (2.94 Å) Y–Br bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. The Y–Br bond length is 3.03 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Y3+ atoms.
DOI: 10.17188/1706854
title: Materials Data on LaMg6C by Materials Project

description: Mg6LaC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.02 Å. The Mg–C bond length is 2.35 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg, two equivalent La, and two equivalent C atoms. There are one shorter (3.14 Å) and one longer (3.28 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.21 Å. Both Mg–C bond lengths are 2.71 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 2.99 Å. Both Mg–La bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. La is bonded in a 2-coordinate geometry to six Mg and two equivalent C atoms. Both La–C bond lengths are 3.14 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent La atoms.
DOI: 10.5066/p9atk1di
title: Volcanic plume heights from the summit of Kilauea Volcano, Hawai'i

description: This data release provides volcanic plume heights from the summit of Kilauea Volcano for 2008-2015, and during the eruptive events of 2018. For 2018, a Secacam Wild Vision Full HD camera with a 7mm focal length was located at 1717 m elevation approximately 15 m south of the Mauna Loa Strip Road within Hawai'i Volcanoes National Park, 19.475843degreesN, 155.363560degreesW (WGS84). The camera was pointed southeast to capture images of the Kilauea caldera every two minutes. These images were used to calculate maximum plume heights within the full frame of the camera. For each two-minute image, the maximum plume heights above the Halema'uma'u crater rim, and in the overall image, were calculated using the horizontal distance to the plume feature, the inclination angle, camera focal length, pixel size, and basic trigonometry. For 3,518 images the plume height above Halema'uma'u crater represents the maximum height in the image, and a '0' is indicated for the overall image (camera frame) plume height. For 4,325 images, no visible plume was discernable in the image directly above Halema'uma'u (as a result of fog, clouds, plume moving downwind, or other factors), and the maximum plume height in the entire camera frame is reported, with a '0' indicated for the Halema'uma'u plume height. Included in the release are all 83,320 images from 9 April, 2018 to 16 August, 2018. These images include both day and night, whether or not a plume is visible. Plume height data from 31 March, 2008 to 23 April, 2015 were recorded by an observer using a handheld inclinometer while standing close to the corner of the low rock wall at the Jaggar overlook at 19.251065degreesN, 155.171629degreesW (WGS84). Date, time, approximate location of the highest plume feature, and inclination angle were recorded. The horizontal distance to the highest plume feature, the inclination angle, and basic trigonometry were used to calculate the maximum plume height above the elevation of the vent within Halema'uma'u.
DOI: 10.17188/1706857
title: Materials Data on BaNa2Pb by Materials Project

description: Na2BaPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2BaPb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a distorted single-bond geometry to one Ba and one Pb atom. The Na–Ba bond length is 3.96 Å. The Na–Pb bond length is 2.99 Å. Ba is bonded in a linear geometry to two equivalent Na atoms. Pb is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1706858
title: Materials Data on CaZnFe(AsO5)2 by Materials Project

description: CaFeZn(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.89 Å) and four longer (2.02 Å) Fe–O bond length. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.05 Å) and two longer (2.16 Å) Zn–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Zn atom. In the second O site, O is bonded in a 3-coordinate geometry to one Fe, one Zn, and one As atom. In the third O site, O is bonded in a water-like geometry to one Ca and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom.
DOI: 10.17188/1706859
title: Materials Data on Cs2LiMoF6 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: 10.17188/1706860
title: Materials Data on LaAlPt by Materials Project

description: LaPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of La–Pt bond distances ranging from 2.95–3.32 Å. There are a spread of La–Al bond distances ranging from 3.16–3.47 Å. Pt is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.63–2.74 Å. Al is bonded in a 4-coordinate geometry to six equivalent La and four equivalent Pt atoms.
DOI: 10.17188/1706861
title: Materials Data on Zn(NiO2)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: 10.17188/1706862
title: Materials Data on MgPH13O9 by Materials Project

description: MgPH13O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.14 Å) Mg–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.85+ and three equivalent O2- atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. There are five inequivalent H+0.85+ sites. In the first H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.85+ site, H+0.85+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H+0.85+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.85+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H+0.85+ atoms.
DOI: 10.17188/1706863
title: Materials Data on ZnCuCO5 by Materials Project

description: CuZnCO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent ZnO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cu–O bond distances ranging from 1.82–2.54 Å. Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.37 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one C atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Cu, one Zn, and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one C atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu and two equivalent Zn atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two equivalent Zn atoms.
DOI: 10.17188/1706864
title: Materials Data on Re2Mo3C by Materials Project

description: Mo3Re2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to six equivalent Re and two equivalent C atoms. There are a spread of Mo–Re bond distances ranging from 2.85–2.96 Å. Both Mo–C bond lengths are 2.17 Å. Re is bonded to nine equivalent Mo and three equivalent Re atoms to form ReRe3Mo9 cuboctahedra that share corners with fifteen equivalent ReRe3Mo9 cuboctahedra, edges with three equivalent CMo6 octahedra, faces with ten equivalent ReRe3Mo9 cuboctahedra, and faces with four equivalent CMo6 octahedra. All Re–Re bond lengths are 2.59 Å. C is bonded to six equivalent Mo atoms to form distorted CMo6 octahedra that share corners with six equivalent CMo6 octahedra, edges with six equivalent ReRe3Mo9 cuboctahedra, and faces with eight equivalent ReRe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1706865
title: Materials Data on NbTl3S4 by Materials Project

description: NbTl3S4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two NbTl3S4 frameworks. Nb5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Nb–S bond lengths are 2.30 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.19 Å. S2- is bonded in a 1-coordinate geometry to one Nb5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1706866
title: Materials Data on Li4V2Si(PO6)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: 10.17188/1706867
title: Materials Data on Na3FeO4 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