cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733680
title: Materials Data on U11Se20 by Materials Project

description: U11Se20 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are five inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.18 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.16 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.97 Å) U–Se bond lengths. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.99 Å) U–Se bond lengths. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.98 Å) U–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with seven SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and edges with two equivalent SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the third Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four equivalent SeU5 trigonal bipyramids, corners with two equivalent SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, edges with five SeU5 trigonal bipyramids, an edgeedge with one SeU4 trigonal pyramid, and faces with two equivalent SeU5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four equivalent SeU5 trigonal bipyramids, corners with five equivalent SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, edges with five SeU5 trigonal bipyramids, and faces with two equivalent SeU5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with eight SeU5 trigonal bipyramids, corners with two equivalent SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, edges with two equivalent SeU5 trigonal bipyramids, and edges with two equivalent SeU4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with eight SeU5 trigonal bipyramids, corners with six equivalent SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids.
DOI: 10.17188/1733681
title: Materials Data on Yb6NpO12 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: 10.17188/1733682
title: Materials Data on KCu2BiS3 by Materials Project

description: KBiCu2S3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.84 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.90 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.39 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.66 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+, two Cu1+, and one Bi3+ atom.
DOI: 10.17188/1733683
title: Materials Data on ZnAgPd2 by Materials Project

description: Pd2AgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AgZn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ag and one Zn atom. The Pd–Ag bond length is 2.66 Å. The Pd–Zn bond length is 2.43 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms. Zn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1733684
title: Materials Data on FeP2O7 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: 10.6073/pasta/1857aa0871445399b1980c90e14e3444
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 11 meteorological station: 1-hour summary data: 2017 - ongoing

description: This data package contains hourly air temperature, relative humidity, wind speed, wind direction, and precipitation summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-11 met station. Air temperature, relative humidity, wind speed, wind direction, and precipitation are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1733685
title: Materials Data on Yb3Sn5 by Materials Project

description: Yb3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.15–3.54 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.28–3.53 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to six Yb and three Sn atoms. There are two shorter (3.06 Å) and one longer (3.09 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Yb and four Sn atoms. There are one shorter (3.20 Å) and one longer (3.36 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Yb and four Sn atoms.
DOI: 10.17188/1733686
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.22 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.51 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.43 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1733687
title: Materials Data on K2Ni3S2 by Materials Project

description: K2Ni3S2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two equivalent K, four equivalent Ni, and three equivalent S atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) K–K bond lengths. There are a spread of K–Ni bond distances ranging from 3.46–3.55 Å. There are a spread of K–S bond distances ranging from 2.92–3.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four equivalent K and two equivalent S atoms. There are one shorter (2.14 Å) and one longer (2.20 Å) Ni–S bond lengths. In the second Ni site, Ni is bonded in a linear geometry to two equivalent S atoms. Both Ni–S bond lengths are 2.11 Å. S is bonded in a 6-coordinate geometry to three equivalent K and three Ni atoms.
DOI: 10.17188/1733688
title: Materials Data on FeCu(RhS2)4 by Materials Project

description: FeCu(RhS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.13 Å. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent RhS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Rh–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three equivalent Rh3+ atoms.
DOI: 10.17188/1733689
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the eighth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths.
DOI: 10.17188/1733690
title: Materials Data on Zr4TaGe4 by Materials Project

description: Zr4TaGe4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.81–3.11 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.13 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.66–2.84 Å. In the fourth Zr site, Zr is bonded to six Ge atoms to form distorted corner-sharing ZrGe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–Ge bond distances ranging from 2.76–2.88 Å. Ta is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.61–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Zr, one Ta, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Ta, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Zr, one Ta, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Ta, and one Ge atom.
DOI: 10.17188/1733691
title: Materials Data on Sr2Si3 by Materials Project

description: Sr2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Sr–Si bond distances ranging from 3.20–3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sr–Si bond distances ranging from 3.25–3.49 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and one Si+1.33- atom. The Si–Si bond length is 2.31 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sr2+ and three Si+1.33- atoms.
DOI: 10.17188/1733692
title: Materials Data on Gd2Ga8Co by Materials Project

description: Gd2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form a mixture of face and corner-sharing GdGa12 cuboctahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.04 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. There are two shorter (2.95 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. Both Ga–Ga bond lengths are 2.95 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Gd atoms. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Gd and four Ga atoms.
DOI: 10.17188/1733693
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.09 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.02 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.77 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.70 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.62 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.59 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1733694
title: Materials Data on LaSb2Pd by Materials Project

description: LaPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.39 Å) and four longer (3.41 Å) La–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.23 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Pd2+ atoms.