cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730008
title: Materials Data on Cs2KGaI6 by Materials Project

description: Cs2KGaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.41 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.40 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.82 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.
DOI: 10.6073/pasta/aa8695df665f1cdaeddf43fb972046e6
title: Jornada Basin LTER: Wireless meteorological station at NPP C-CALI site: Daily average soil volumetric water content data: 2013 - ongoing

description: Daily average of 30-minute Volumetric Water Content at NPP C-CALI met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured and calculated at an automated meteorological station installed at Jornada LTER NPP C-CALI site. The daily average at 3 soil depths is calculated from measurements made every 30 minutes at 10 cm, 20 cm, and 30 cm. This is an ONGOING dataset.
DOI: 10.17188/1730009
title: Materials Data on Mg4AlSi3 by Materials Project

description: Mg4AlSi3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to one Al and five Si atoms. The Mg–Al bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.97 Å. Al is bonded in a 5-coordinate geometry to four equivalent Mg and five Si atoms. There are four shorter (2.60 Å) and one longer (2.80 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight equivalent Mg and one Al atom. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Mg, two equivalent Al, and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1730010
title: Materials Data on NiAg2Sn3S8 by Materials Project

description: NiAg2Sn3S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. All Ni–S bond lengths are 2.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.55 Å) and two longer (2.71 Å) Ag–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–3.06 Å. In the second Sn4+ site, Sn4+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.43 Å) and two longer (2.71 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SAg2Sn2 tetrahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ni2+, one Sn4+, and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ni2+, one Ag1+, one Sn4+, and one S2- atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and three Sn4+ atoms.
DOI: 10.17188/1730011
title: Materials Data on MgCr(GeO3)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: 10.17188/1730012
title: Materials Data on Ta4V by Materials Project

description: Ta4V is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ta4V clusters. Ta is bonded in a distorted single-bond geometry to one V atom. The Ta–V bond length is 2.36 Å. V is bonded in a tetrahedral geometry to four equivalent Ta atoms.
DOI: 10.17188/1730013
title: Materials Data on Ni(PO3)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: 10.17188/1730014
title: Materials Data on Li2FeBO4 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: 10.17188/1730015
title: Materials Data on Rb2Te(WO4)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: 10.17188/1730016
title: Materials Data on HC2N3 by Materials Project

description: C2N3H crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.48 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1730017
title: Materials Data on LiCrP2S7 by Materials Project

description: LiCrP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both Li–S bond lengths are 3.03 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1730018
title: Materials Data on NiP2O7 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: 10.17188/1730019
title: Materials Data on Sr2Ca2Ga(CuO3)3 by Materials Project

description: Sr2Ca2Ga(CuO3)3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.12 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+2.33+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four equivalent OSr2Ca2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with six equivalent OCa4Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, an edgeedge with one OCa4Cu2 octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.
DOI: 10.17188/1730020
title: Materials Data on LiFe2O2F3 by Materials Project

description: LiFe2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.60 Å. There are two shorter (1.80 Å) and two longer (2.44 Å) Li–F bond lengths. Fe3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Fe3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1730021
title: Materials Data on Li4Fe3Co3(CuO8)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: 10.17188/1730022
title: Materials Data on LiMn3P3O11 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: 10.17188/1730023
title: Materials Data on Nd3GaFeS7 by Materials Project

description: Nd3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.03 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.05 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.48–2.59 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.26–2.30 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded to three Nd3+ and one Ga3+ atom to form distorted corner-sharing SNd3Ga tetrahedra. In the fifth S2- site, S2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent SNd3Fe2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four SNd3Fe2 square pyramids, and faces with two SNd3Fe2 square pyramids. In the sixth S2- site, S2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent SNd3Fe2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four SNd3Fe2 square pyramids, and faces with two SNd3Fe2 square pyramids. In the seventh S2- site, S2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent SNd3Fe2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four SNd3Fe2 square pyramids, and faces with two SNd3Fe2 square pyramids.
DOI: 10.17188/1730024
title: Materials Data on CaReN2 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: 10.17188/1730025
title: Materials Data on MgO 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: 10.17188/1730026
title: Materials Data on Y4S3N2 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: 10.17188/1730027
title: Materials Data on Fe6O5F7 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: 10.17188/1730028
title: Materials Data on VF4 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: 10.17188/1730030
title: Materials Data on LiScIn2 by Materials Project

description: LiScIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiScIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.80 Å. Sc is bonded in a linear geometry to two equivalent In atoms. Both Sc–In bond lengths are 2.94 Å. In is bonded in a linear geometry to one Li and one Sc atom.
DOI: 10.17188/1730031
title: Materials Data on VF5 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: 10.17188/1730032
title: Materials Data on CeSe2 by Materials Project

description: Ce(Se)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two cerium molecules and two Se sheets oriented in the (0, 0, 1) direction. In each Se sheet, Se2- is bonded in a hexagonal planar geometry to six equivalent Se2- atoms. All Se–Se bond lengths are 2.89 Å.
DOI: 10.17188/1730033
title: Materials Data on ZrGaCo2 by Materials Project

description: ZrCo2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Zr–Co bond lengths are 2.63 Å. All Zr–Ga bond lengths are 3.04 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Co–Ga bond lengths are 2.63 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Co atoms.
DOI: 10.17188/1730034
title: Materials Data on LiFeBO3 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: 10.17188/1730036
title: Materials Data on LiMn3O6 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: 10.17188/1730038
title: Materials Data on Er5Pb3 by Materials Project

description: Er5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Er–Pb bond lengths are 3.22 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Er–Pb bond distances ranging from 3.08–3.56 Å. Pb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1730039
title: Materials Data on Ho11(In3Si2)2 by Materials Project

description: Ho11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.35 Å) and two longer (3.41 Å) Ho–In bond lengths. There are a spread of Ho–Si bond distances ranging from 3.04–3.16 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.07 Å) and two longer (3.33 Å) Ho–In bond lengths. There are two shorter (2.96 Å) and one longer (2.97 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.29 Å) and two longer (3.44 Å) Ho–In bond lengths. There are two shorter (2.81 Å) and two longer (3.30 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.32 Å) and four longer (3.46 Å) Ho–In bond lengths. The Ho–Si bond length is 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Ho and two In atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Ho and four In atoms. Both In–In bond lengths are 2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1730040
title: Materials Data on CoP3H16N4O11 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: 10.17188/1730041
title: Materials Data on Li2MnSn(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: 10.17188/1730042
title: Materials Data on TaBe3 by Materials Project

description: Be3Ta crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to seven Be and five Ta atoms to form a mixture of distorted face, edge, and corner-sharing BeTa5Be7 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.32 Å. There are a spread of Be–Ta bond distances ranging from 2.59–2.85 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to six equivalent Be and three equivalent Ta atoms. All Be–Ta bond lengths are 2.64 Å. In the third Be site, Be is bonded to six equivalent Be and six equivalent Ta atoms to form BeTa6Be6 cuboctahedra that share corners with twelve equivalent BeTa5Be7 cuboctahedra, edges with six equivalent BeTa6Be6 cuboctahedra, and faces with eighteen equivalent BeTa5Be7 cuboctahedra. All Be–Ta bond lengths are 2.69 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to twelve Be and four Ta atoms. There are three shorter (2.86 Å) and one longer (2.93 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Ta atoms.