cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728730
title: Materials Data on Zn2FeWO6 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: 10.17188/1728731
title: Materials Data on Na2GdCl5 by Materials Project

description: Na2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 3.00–3.25 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.71–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form distorted ClNa2Gd2 trigonal pyramids that share corners with six ClNa4Gd trigonal bipyramids, corners with six equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, and an edgeedge with one ClNa2Gd2 trigonal pyramid. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with four equivalent ClNa4Gd trigonal bipyramids, corners with eight equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, edges with two equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with eight ClNa4Gd trigonal bipyramids, corners with four equivalent ClNa2Gd2 trigonal pyramids, an edgeedge with one ClNa4Gd trigonal bipyramid, edges with four equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid.
DOI: 10.17188/1728732
title: Materials Data on Tb6Al43Mo4 by Materials Project

description: Tb6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Mo, and fifteen Al atoms. The Tb–Tb bond length is 3.43 Å. The Tb–Mo bond length is 3.51 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form a mixture of corner and face-sharing AlTb3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, and seven Al atoms. The Al–Al bond length is 2.83 Å.
DOI: 10.17188/1728733
title: Materials Data on Zn 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: 10.17188/1728734
title: Materials Data on BaNaPO4 by Materials Project

description: NaBaPO4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra, edges with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.32 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one PO4 tetrahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent PO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. There are one shorter (2.31 Å) and six longer (2.86 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six PO4 tetrahedra, faces with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, corners with three equivalent NaO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom.
DOI: 10.17188/1728735
title: Materials Data on Tm2Br2F by Materials Project

description: Tm2Br2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tm2Br2F cluster. Tm is bonded in a linear geometry to one Br and one F atom. The Tm–Br bond length is 2.51 Å. The Tm–F bond length is 2.16 Å. Br is bonded in a single-bond geometry to one Tm atom. F is bonded in a linear geometry to two equivalent Tm atoms.
DOI: 10.17188/1728736
title: Materials Data on Li2CoO3 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: 10.17188/1728737
title: Materials Data on Li2MnF4 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: 10.17188/1728738
title: Materials Data on TbMgO3 by Materials Project

description: MgTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.93 Å. Tb4+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Tb–O bond lengths are 2.73 Å. O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tb4+ atoms.
DOI: 10.17188/1728739
title: Materials Data on V2Ge(O2F)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: 10.17188/1728740
title: Materials Data on Th14Cu51 by Materials Project

description: Th14Cu51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.13 Å. In the second Th site, Th is bonded in a 4-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.96–3.61 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.78–3.14 Å. In the fourth Th site, Th is bonded in a 9-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.92–3.11 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.93–3.12 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.72 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.43 Å) and six longer (2.67 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.57 Å) and three longer (2.78 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.53 Å) and three longer (2.80 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.92 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.82 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.81 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.81 Å. In the ninth Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to four Th and six Cu atoms. In the eleventh Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the twelfth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. The Cu–Cu bond length is 3.08 Å. In the thirteenth Cu site, Cu is bonded in a 1-coordinate geometry to five Th and four Cu atoms.
DOI: 10.17188/1728741
title: Materials Data on Mn2V3NiO8 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: 10.17188/1728742
title: Materials Data on Li4Mn3SbO8 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: 10.17188/1728745
title: Materials Data on LiLa3MnO7 by Materials Project

description: La3LiMnO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.99 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.94 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent LiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.87–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four La3+, and one Mn4+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four La3+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four equivalent La3+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four La3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Mn4+ atom.
DOI: 10.17188/1728747
title: Materials Data on SrZnSi by Materials Project

description: SrZnSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.38 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.47 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent Zn2+ atoms.
DOI: 10.6073/pasta/dbc4e5e1f140b94935672952e1bcdafb
title: Jornada Basin LTER: Wireless meteorological station at NPP M-RABB site: 30-minute summary data: 2013 - ongoing

description: 30-minute summary data at NPP M-RABB met station. Average air temperature, relative humidity, wind speed, wind direction, and solar radiation are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP M-RABB site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1728748
title: Materials Data on CsVH12(C2O7)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: 10.17188/1728749
title: Materials Data on ZrTi4Be5 by Materials Project

description: Be5ZrTi4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. All Be–Zr bond lengths are 2.73 Å. All Be–Ti bond lengths are 2.52 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight Ti atoms. All Be–Ti bond lengths are 2.56 Å. In the third Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. All Be–Ti bond lengths are 2.55 Å. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Be atoms. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Be atoms. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Be atoms.
DOI: 10.17188/1728750
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 6-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.03 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.01 Å. There are eight inequivalent Si sites. In the first 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 2.39–2.53 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.40 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 2.41–2.46 Å. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1728751
title: Materials Data on Cr(FeTe2)2 by Materials Project

description: Cr(FeTe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent FeTe6 octahedra, edges with two equivalent CrTe6 octahedra, and edges with six FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Cr–Te bond lengths are 2.77 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six Te2- atoms to form FeTe6 octahedra that share edges with four equivalent CrTe6 octahedra and edges with six FeTe6 octahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, and edges with six FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–Te bond distances ranging from 2.72–2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Cr3+ and three Fe+2.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cr3+ and three Fe+2.50+ atoms to form a mixture of edge and corner-sharing TeCr2Fe3 square pyramids.
DOI: 10.17188/1728752
title: Materials Data on Li3Mn(CoO3)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: 10.17188/1728753
title: Materials Data on Hf2SiMo3 by Materials Project

description: Hf2Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are three shorter (3.08 Å) and six longer (3.10 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.11 Å. Mo is bonded to six equivalent Hf, four equivalent Mo, and two equivalent Si atoms to form distorted MoHf6Si2Mo4 cuboctahedra that share corners with four equivalent SiHf6Mo6 cuboctahedra, corners with fourteen equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent MoHf6Si2Mo4 cuboctahedra, faces with six equivalent SiHf6Mo6 cuboctahedra, and faces with twelve equivalent MoHf6Si2Mo4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.71 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Hf and six equivalent Mo atoms to form SiHf6Mo6 cuboctahedra that share corners with twelve equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent SiHf6Mo6 cuboctahedra, faces with two equivalent SiHf6Mo6 cuboctahedra, and faces with eighteen equivalent MoHf6Si2Mo4 cuboctahedra.