cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732690
title: Materials Data on Nd2(SeO4)3 by Materials Project

description: Nd2(SeO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se6+ atom.
DOI: 10.17188/1732691
title: Materials Data on Li2Ni3BiO8 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: 10.17188/1732692
title: Materials Data on La3HfGa5O14 by Materials Project

description: La3HfGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.93 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent HfO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Hf4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.
DOI: 10.17188/1732693
title: Materials Data on Ca3(AlAs2)2 by Materials Project

description: Ca3Al2As4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with ten equivalent CaAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with four equivalent AlAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Ca–As bond distances ranging from 2.92–3.14 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share corners with seven CaAs6 octahedra, corners with six equivalent AlAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, edges with three equivalent AlAs4 tetrahedra, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Ca–As bond distances ranging from 2.93–3.40 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight CaAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, edges with five CaAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–83°. There are a spread of Al–As bond distances ranging from 2.46–2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1732694
title: Materials Data on LaYAl2 by Materials Project

description: LaYAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYAl2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Al atoms. Both La–Al bond lengths are 2.93 Å. Y is bonded in a linear geometry to two equivalent Al atoms. Both Y–Al bond lengths are 2.94 Å. Al is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1732695
title: Materials Data on SrLa2(CoO3)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: 10.17188/1732696
title: Materials Data on GaGe(MoS2)4 by Materials Project

description: GaGe(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+2.25+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (3.01 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Ga–S bond lengths are 2.34 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to three equivalent Mo+2.25+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.25+ atoms.
DOI: 10.17188/1732697
title: Materials Data on BaYFe2O5 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: 10.17188/1732698
title: Materials Data on Rb2AlAgBr6 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: 10.17188/1732699
title: Materials Data on FeSi(AgS2)2 by Materials Project

description: Ag2FeSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.62 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form distorted corner-sharing SFeSiAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra.
DOI: 10.17188/1732700
title: Materials Data on Tl3Sb by Materials Project

description: Tl3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to eight equivalent Tl1+ and four equivalent Sb3- atoms to form distorted TlTl8Sb4 cuboctahedra that share corners with twelve equivalent TlTl8Sb4 cuboctahedra, edges with eight equivalent SbTl12 cuboctahedra, edges with sixteen equivalent TlTl8Sb4 cuboctahedra, faces with four equivalent SbTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Sb4 cuboctahedra. All Tl–Tl bond lengths are 3.53 Å. All Tl–Sb bond lengths are 3.53 Å. Sb3- is bonded to twelve equivalent Tl1+ atoms to form SbTl12 cuboctahedra that share corners with twelve equivalent SbTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Sb4 cuboctahedra, faces with six equivalent SbTl12 cuboctahedra, and faces with twelve equivalent TlTl8Sb4 cuboctahedra.
DOI: 10.17188/1732701
title: Materials Data on Er3Ir by Materials Project

description: Er3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.21 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Er–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Er atoms.
DOI: 10.6073/pasta/18e2b52d0dc621f306ec7d773330d4c4
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 10 meteorological station: Daily summary data: 2013 - 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-10 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. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. 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: 10.17188/1732702
title: Materials Data on Li9Cr12Co7O48 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: 10.17188/1732704
title: Materials Data on Na2FeO4 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: 10.17188/1732706
title: Materials Data on PHPbO4 by Materials Project

description: PbHPO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.29 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1732707
title: Materials Data on Li2VO2F 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: 10.17188/1732708
title: Materials Data on ZnCoO2 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: 10.17188/1732709
title: Materials Data on Nb3Au2 by Materials Project

description: Au2Nb3 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to six equivalent Au atoms. There are a spread of Nb–Au bond distances ranging from 2.85–3.02 Å. Au is bonded in a 12-coordinate geometry to nine equivalent Nb and three equivalent Au atoms. All Au–Au bond lengths are 2.74 Å.
DOI: 10.17188/1732710
title: Materials Data on Li5Co4(SiO4)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: 10.17188/1732711
title: Materials Data on BaGa2GeSe6 by Materials Project

description: BaGa2GeSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four GaSe4 tetrahedra, edges with six equivalent BaSe12 cuboctahedra, edges with three equivalent GeSe4 tetrahedra, and edges with six GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.60–3.91 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe12 cuboctahedra, corners with two equivalent GaSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe12 cuboctahedra, corners with two equivalent GaSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.47 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent BaSe12 cuboctahedra, corners with four GaSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1732712
title: Materials Data on K2NaCrCl6 by Materials Project

description: K2NaCrCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent CrCl6 octahedra. All K–Cl bond lengths are 3.60 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 Å. Cr3+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Cr3+ atom.
DOI: 10.17188/1732713
title: Materials Data on Ti3FeS6 by Materials Project

description: Ti3FeS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent FeS6 octahedra, edges with six TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.43 Å) and three longer (2.45 Å) Ti–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Fe–S bond lengths are 2.31 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Fe2+ atom.
DOI: 10.17188/1732714
title: Materials Data on TbHg2 by Materials Project

description: TbHg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten equivalent Hg atoms. There are a spread of Tb–Hg bond distances ranging from 3.18–3.36 Å. Hg is bonded in a 8-coordinate geometry to five equivalent Tb and three equivalent Hg atoms. There are two shorter (3.01 Å) and one longer (3.18 Å) Hg–Hg bond lengths.
DOI: 10.17188/1732715
title: Materials Data on Y6RhI10 by Materials Project

description: Y6RhI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Rh and five I atoms to form a mixture of distorted edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Rh bond length is 2.66 Å. There are a spread of Y–I bond distances ranging from 3.06–3.38 Å. In the second Y site, Y is bonded to one Rh and five I atoms to form a mixture of edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Y–Rh bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.02–3.30 Å. In the third Y site, Y is bonded to one Rh and five I atoms to form a mixture of edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Rh bond length is 2.73 Å. There are a spread of Y–I bond distances ranging from 3.12–3.33 Å. Rh is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Y atoms.
DOI: 10.17188/1732716
title: Materials Data on CaBC 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: 10.17188/1732717
title: Materials Data on SiSnN2 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: 10.17188/1732719
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mg–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent MgO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Si4+ atom.
DOI: 10.17188/1732721
title: Materials Data on LiMn2F6 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