cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6073/pasta/b525bca9d3f3b13ababac705b08067b7
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 10 meteorological station: 30-minute summary data: 2017 - ongoing

description: This data package contains 30-minute air temperature, relative humidity, and wind summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-1 met station. Average 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: 10.17188/1732665
title: Materials Data on CaEu2BeO5 by Materials Project

description: CaBeEu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.81 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.89 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.45–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Eu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Eu3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Eu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Eu3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Eu3+ atoms.
DOI: 10.17188/1732667
title: Materials Data on Ba2Ge3 by Materials Project

description: Ba2Ge3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.47–3.75 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are one shorter (2.46 Å) and two longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to six equivalent Ba and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ba and two equivalent Ge atoms.
DOI: 10.17188/1732668
title: Materials Data on Li5Mn3O8 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: 10.17188/1732669
title: Materials Data on Zr4FeNi by Materials Project

description: Zr4FeNi is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Ni atoms. Both Zr–Fe bond lengths are 2.74 Å. Both Zr–Ni bond lengths are 2.74 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ni atoms. Both Fe–Ni bond lengths are 2.75 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Fe atoms.
DOI: 10.17188/1732670
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.80 Å. Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sr–I bond distances ranging from 3.26–3.39 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted corner and edge-sharing IBa2Sr2 trigonal pyramids. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1732671
title: Materials Data on Li2VFe(P2O7)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: 10.17188/1732672
title: Materials Data on HfSnRh by Materials Project

description: HfRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.90 Å) and one longer (2.94 Å) Hf–Rh bond lengths. There are two shorter (3.07 Å) and four longer (3.16 Å) Hf–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Rh atoms.
DOI: 10.17188/1732673
title: Materials Data on KCN by Materials Project

description: KCN crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one KCN sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent N3- atoms. Both K–K bond lengths are 2.43 Å. There are two shorter (2.88 Å) and one longer (2.92 Å) K–N bond lengths. C2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.43 Å. N3- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+ and two equivalent C2+ atoms.
DOI: 10.17188/1732674
title: Materials Data on Er2AlFe3 by Materials Project

description: Er2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.08 Å) and three longer (3.19 Å) Er–Er bond lengths. There are six shorter (3.01 Å) and three longer (3.05 Å) Er–Fe bond lengths. All Er–Al bond lengths are 3.04 Å. Fe is bonded to six equivalent Er, four equivalent Fe, and two equivalent Al atoms to form FeEr6Al2Fe4 cuboctahedra that share corners with four equivalent AlEr6Fe6 cuboctahedra, corners with fourteen equivalent FeEr6Al2Fe4 cuboctahedra, edges with six equivalent FeEr6Al2Fe4 cuboctahedra, faces with six equivalent AlEr6Fe6 cuboctahedra, and faces with twelve equivalent FeEr6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. Both Fe–Al bond lengths are 2.58 Å. Al is bonded to six equivalent Er and six equivalent Fe atoms to form AlEr6Fe6 cuboctahedra that share corners with six equivalent AlEr6Fe6 cuboctahedra, corners with twelve equivalent FeEr6Al2Fe4 cuboctahedra, edges with six equivalent AlEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr6Al2Fe4 cuboctahedra.
DOI: 10.17188/1732675
title: Materials Data on BaSrCoWO6 by Materials Project

description: BaSrWCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CoO6 octahedra. All Ba–O bond lengths are 2.87 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CoO6 octahedra. All Sr–O bond lengths are 2.87 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one W6+, and one Co2+ atom.
DOI: 10.17188/1732676
title: Materials Data on NaBiS2 by Materials Project

description: NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.85 Å) and two longer (3.08 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.83 Å) and four longer (2.85 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths. In the sixth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths.
DOI: 10.17188/1732677
title: Materials Data on V5CoO15 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: 10.17188/1732678
title: Materials Data on Bi3Pb3N5 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: 10.17188/1732679
title: Materials Data on MnVN2 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: 10.17188/1732680
title: Materials Data on Li2VSiO4 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: 10.17188/1732682
title: Materials Data on PrZrNO2 by Materials Project

description: PrZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.93 Å. There are a spread of Pr–O bond distances ranging from 2.42–2.61 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Zr4+ atoms.
DOI: 10.17188/1732683
title: Materials Data on Li2Cu3F11 by Materials Project

description: Li2Cu3F11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.07 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.95 Å) and two longer (2.23 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.94 Å) and two longer (2.23 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (1.88 Å) and one longer (2.13 Å) Li–F bond lengths. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Cu–F bond distances ranging from 1.86–2.01 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Cu–F bond distances ranging from 1.85–2.00 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1732684
title: Materials Data on TaSb3O8 by Materials Project

description: TaSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom.
DOI: 10.17188/1732685
title: Materials Data on Li4Ti3Fe2Ni3O16 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: 10.17188/1732687
title: Materials Data on Ru4CN4 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: 10.17188/1732688
title: Materials Data on Li3FeOF4 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/647f99897a5117cc2974bcd2cd61de5c
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 10 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-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. 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: 10.17188/1732689
title: Materials Data on SiH2O by Materials Project

description: SiH2O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two silicon monoxide molecules. Si4+ is bonded in a trigonal planar geometry to two H1- and one O2- atom. There is one shorter (1.48 Å) and one longer (1.49 Å) Si–H bond length. The Si–O bond length is 1.55 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. O2- is bonded in a single-bond geometry to one Si4+ atom.