cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759566
title: Materials Data on Cs2KInI6 by Materials Project

description: Cs2KInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.49 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.94 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one In3+ atom.
DOI: 10.17188/1759567
title: Materials Data on Y3(CuSn)4 by Materials Project

description: Y3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Sn atoms to form distorted edge-sharing YSn6 octahedra. There are four shorter (3.05 Å) and two longer (3.18 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. All Y–Cu bond lengths are 3.19 Å. There are two shorter (3.19 Å) and four longer (3.28 Å) Y–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Y, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.
DOI: 10.17188/1759568
title: Materials Data on HfCrAgS4 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: 10.17188/1759569
title: Materials Data on Ba2GaHg by Materials Project

description: Ba2HgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2HgGa ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Hg and one Ga atom. The Ba–Hg bond length is 3.72 Å. The Ba–Ga bond length is 3.20 Å. Hg is bonded in a linear geometry to two equivalent Ba atoms. Ga is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1759570
title: Materials Data on MgSc2Ga by Materials Project

description: MgSc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 2.98 Å. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Sc–Ga bond lengths are 2.98 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1759571
title: Materials Data on Li4MnO3 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: 10.6084/m9.figshare.13721695
title: DE Segal Ma

description: Differential expression analysis between Segal et al and Ma et al
DOI: 10.6084/m9.figshare.13721695.v1
title: DE Segal Ma

description: Differential expression analysis between Segal et al and Ma et al
DOI: 10.17188/1759572
title: Materials Data on Li3Cr2(PO4)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: 10.17188/1759573
title: Materials Data on Cs2AgF6 by Materials Project

description: Cs2AgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent AgF6 octahedra. All Cs–F bond lengths are 3.29 Å. Ag is bonded to six equivalent F atoms to form AgF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Ag–F bond lengths are 2.02 Å. F is bonded in a single-bond geometry to four equivalent Cs and one Ag atom.
DOI: 10.17188/1759574
title: Materials Data on KIO3 by Materials Project

description: KIO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.86 Å) and three longer (3.12 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.85 Å) and three longer (3.06 Å) K–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1759575
title: Materials Data on Zr8Co3Cu by Materials Project

description: Zr8Co3Cu is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cu atoms. Both Zr–Co bond lengths are 2.76 Å. Both Zr–Cu bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Co atoms. All Zr–Co bond lengths are 2.76 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to three Co and one Cu atom. There are a spread of Zr–Co bond distances ranging from 2.69–2.81 Å. The Zr–Cu bond length is 2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. In the second Co site, Co is bonded in a 10-coordinate geometry to eight Zr and two equivalent Cu atoms. Both Co–Cu bond lengths are 2.72 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. Cu is bonded in a 10-coordinate geometry to eight Zr and two equivalent Co atoms.
DOI: 10.17188/1759576
title: Materials Data on Zn3P by Materials Project

description: Zn3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to eight equivalent Zn and four equivalent P atoms to form distorted ZnZn8P4 cuboctahedra that share corners with twelve equivalent ZnZn8P4 cuboctahedra, edges with eight equivalent PZn12 cuboctahedra, edges with sixteen equivalent ZnZn8P4 cuboctahedra, faces with four equivalent PZn12 cuboctahedra, and faces with fourteen equivalent ZnZn8P4 cuboctahedra. All Zn–Zn bond lengths are 2.81 Å. All Zn–P bond lengths are 2.81 Å. P is bonded to twelve equivalent Zn atoms to form PZn12 cuboctahedra that share corners with twelve equivalent PZn12 cuboctahedra, edges with twenty-four equivalent ZnZn8P4 cuboctahedra, faces with six equivalent PZn12 cuboctahedra, and faces with twelve equivalent ZnZn8P4 cuboctahedra.
DOI: 10.17188/1759577
title: Materials Data on Nd7(BrO6)3 by Materials Project

description: Nd7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Nd7O18 framework. In the Nd7O18 framework, there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.60 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.61 Å) Nd–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and one O2- atom.
DOI: 10.17188/1759578
title: Materials Data on CoP2PbO7 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: 10.17188/1759579
title: Materials Data on Fe14Ni11O32 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: 10.17188/1759580
title: Materials Data on NaCa2Al2As2O11F4 by Materials Project

description: NaCa2Al2As2O11F4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to three O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.72 Å. Both Na–F bond lengths are 2.19 Å. Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. There are a spread of Ca–F bond distances ranging from 2.38–2.41 Å. Al is bonded to four O and two F atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.80 Å) and one longer (1.92 Å) Al–F bond length. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one Al atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Al and one As atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one As atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one As atom. There are two inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to one Na, one Ca, and one Al atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom.
DOI: 10.17188/1759581
title: Materials Data on CSe2 by Materials Project

description: CSe2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four methanediselenole molecules. C4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both C–Se bond lengths are 1.71 Å. Se2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1759582
title: Materials Data on AgB3O5 by Materials Project

description: AgB3O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms.
DOI: 10.17188/1759583
title: Materials Data on Mn2P5O16 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: 10.17188/1759584
title: Materials Data on EuZnPd by Materials Project

description: EuPdZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Zn atoms. There are a spread of Eu–Pd bond distances ranging from 3.07–3.55 Å. There are a spread of Eu–Zn bond distances ranging from 3.18–3.39 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Eu and four equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.68–2.71 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Pd atoms.
DOI: 10.17188/1759585
title: Materials Data on NdClO2 by Materials Project

description: NdO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seven O and three equivalent Cl atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. There are one shorter (2.83 Å) and two longer (3.05 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Nd and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Nd and one O atom to form a mixture of corner and edge-sharing ONd3O trigonal pyramids. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd atoms.
DOI: 10.17188/1759587
title: Materials Data on La3YHf4O14 by Materials Project

description: La3YHf4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) La–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.19 Å) and two longer (2.47 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.26 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with sixteen OHf4 tetrahedra and edges with six OLaYHf2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLaYHf2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra.
DOI: 10.17188/1759588
title: Materials Data on SbN 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: 10.17188/1759589
title: Materials Data on NaRuN2 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: 10.17188/1759590
title: Materials Data on Mg3V2O6 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: 10.17188/1759591
title: Materials Data on Li4MoP2O9 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: 10.17188/1759592
title: Materials Data on Er5(Sn3Rh)6 by Materials Project

description: Er5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Er5Rh6Sn17 framework. In the Er5Rh6Sn17 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Er–Rh bond lengths are 3.56 Å. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Er–Rh bond lengths are 3.03 Å. There are a spread of Er–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.80 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Er atoms. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Er and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Rh atoms.
DOI: 10.17188/1759593
title: Materials Data on Rb2InGaI6 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: 10.17188/1759594
title: Materials Data on Cs2O2 by Materials Project

description: Cs2O2 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing CsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 3.03 Å. O is bonded to six equivalent Cs atoms to form a mixture of corner and edge-sharing OCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1759596
title: Materials Data on Er2Au by Materials Project

description: Er2Au is Cotunnite 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 to four equivalent Au atoms to form a mixture of edge and corner-sharing ErAu4 tetrahedra. There are a spread of Er–Au bond distances ranging from 2.89–3.01 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Er–Au bond distances ranging from 2.99–3.54 Å. Au is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1759597
title: Materials Data on Yb3Sm by Materials Project

description: Yb3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Sm atoms to form YbYb8Sm4 cuboctahedra that share corners with four equivalent SmYb12 cuboctahedra, corners with fourteen equivalent YbYb8Sm4 cuboctahedra, edges with six equivalent SmYb12 cuboctahedra, edges with twelve equivalent YbYb8Sm4 cuboctahedra, faces with four equivalent SmYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Sm4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.71–3.87 Å. There are two shorter (3.73 Å) and two longer (3.79 Å) Yb–Sm bond lengths. Sm is bonded to twelve equivalent Yb atoms to form SmYb12 cuboctahedra that share corners with six equivalent SmYb12 cuboctahedra, corners with twelve equivalent YbYb8Sm4 cuboctahedra, edges with eighteen equivalent YbYb8Sm4 cuboctahedra, faces with eight equivalent SmYb12 cuboctahedra, and faces with twelve equivalent YbYb8Sm4 cuboctahedra.