cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720069
title: Materials Data on Ti(FeSe2)2 by Materials Project

description: Ti(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ti–Se bond distances ranging from 2.44–2.74 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TiSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–Se bond distances ranging from 2.44–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–Se bond distances ranging from 2.41–2.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe2+ atoms.
DOI: 10.17188/1720070
title: Materials Data on Li2VFeO4 by Materials Project

description: Li2FeVO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.18 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.04 Å) and two longer (2.11 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two equivalent Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720071
title: Materials Data on Cd2MoWO8 by Materials Project

description: WMoCd2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms.
DOI: 10.17188/1720072
title: Materials Data on RbTb(SO6)2 by Materials Project

description: RbTb(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.50 Å. Tb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.67 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one Tb, and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Tb and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tb and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Tb atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Tb, and one S atom. In the eighth O site, O is bonded in a water-like geometry to one Tb and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Tb, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Tb and one O atom. The O–O bond length is 1.97 Å.
DOI: 10.17188/1720074
title: Materials Data on Hf3Sn by Materials Project

description: Hf3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Sn atoms to form distorted HfHf8Sn4 cuboctahedra that share corners with four equivalent SnHf12 cuboctahedra, corners with fourteen equivalent HfHf8Sn4 cuboctahedra, edges with six equivalent SnHf12 cuboctahedra, edges with twelve equivalent HfHf8Sn4 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Sn4 cuboctahedra. There are six shorter (3.13 Å) and two longer (3.14 Å) Hf–Hf bond lengths. There are two shorter (3.13 Å) and two longer (3.14 Å) Hf–Sn bond lengths. Sn is bonded to twelve equivalent Hf atoms to form SnHf12 cuboctahedra that share corners with six equivalent SnHf12 cuboctahedra, corners with twelve equivalent HfHf8Sn4 cuboctahedra, edges with eighteen equivalent HfHf8Sn4 cuboctahedra, faces with eight equivalent SnHf12 cuboctahedra, and faces with twelve equivalent HfHf8Sn4 cuboctahedra.
DOI: 10.17188/1720075
title: Materials Data on Li3MoP2O9 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: 10.17188/1720076
title: Materials Data on MnSiO3 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: 10.17188/1720077
title: Materials Data on Li2Mn2P4H3O16 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: 10.17188/1720078
title: Materials Data on K2TlHgBr6 by Materials Project

description: K2HgTlBr6 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 Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 4.05 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.82 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.91 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Tl3+ atom.
DOI: 10.17188/1720079
title: Materials Data on Nb6InSe8 by Materials Project

description: Nb6InSe8 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.85 Å. In1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 3.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one In1+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms.
DOI: 10.17188/1720080
title: Materials Data on Ho5Ge3C by Materials Project

description: Ho5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Ho–Ge bond lengths are 3.04 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Ho–Ge bond distances ranging from 2.99–3.58 Å. Both Ho–C bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to nine Ho atoms. C is bonded to six equivalent Ho atoms to form face-sharing CHo6 octahedra.
DOI: 10.17188/1720081
title: Materials Data on K2IrN2 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: 10.17188/1720082
title: Materials Data on FePO4 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: 10.17188/1720084
title: Materials Data on Ca3(MnN2)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: 10.17188/1720085
title: Materials Data on Zr2NiS4 by Materials Project

description: Zr2NiS4 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent NiS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one NiS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.61 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent NiS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.65 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent NiS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ni–S bond distances ranging from 2.20–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Ni2+ atoms to form distorted edge-sharing SZr3Ni2 square pyramids.
DOI: 10.17188/1720086
title: Materials Data on Ni(PO3)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: 10.17188/1720087
title: Materials Data on LaMnCuGe2 by Materials Project

description: LaMnCuGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Mn, four equivalent Cu, and eight equivalent Ge atoms. All La–Mn bond lengths are 3.39 Å. All La–Cu bond lengths are 3.39 Å. All La–Ge bond lengths are 3.26 Å. Mn is bonded to four equivalent La, four equivalent Cu, and four equivalent Ge atoms to form distorted MnLa4Cu4Ge4 tetrahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with twelve equivalent MnLa4Cu4Ge4 tetrahedra, edges with two equivalent CuLa4Mn4Ge4 cuboctahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Mn–Cu bond lengths are 2.98 Å. All Mn–Ge bond lengths are 2.50 Å. Cu is bonded to four equivalent La, four equivalent Mn, and four equivalent Ge atoms to form distorted CuLa4Mn4Ge4 cuboctahedra that share corners with twelve equivalent CuLa4Mn4Ge4 cuboctahedra, corners with four equivalent MnLa4Cu4Ge4 tetrahedra, edges with two equivalent MnLa4Cu4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.50 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Mn, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1720088
title: Materials Data on NdScSi by Materials Project

description: NdScSi crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NdScSi sheets oriented in the (0, 0, 1) direction. Nd2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Nd–Si bond lengths are 3.07 Å. Sc2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.81 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Nd2+ and four equivalent Sc2+ atoms.
DOI: 10.17188/1720089
title: Materials Data on Li4VF6 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: 10.17188/1720090
title: Materials Data on Pr3IrI3 by Materials Project

description: Pr3IrI3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Ir and four equivalent I atoms to form a mixture of distorted edge and corner-sharing PrIr2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. Both Pr–Ir bond lengths are 2.90 Å. There are two shorter (3.30 Å) and two longer (3.45 Å) Pr–I bond lengths. Ir is bonded to six equivalent Pr atoms to form edge-sharing IrPr6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1720091
title: Materials Data on TmNi3 by Materials Project

description: TmNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.83–3.05 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.17 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Tm and six equivalent Ni atoms to form NiTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5Ni7 cuboctahedra, edges with six equivalent NiTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5Ni7 cuboctahedra.
DOI: 10.6084/m9.figshare.13661315.v4
title: Acoustic diversity dataset

description: Dataset and code for "<i>A machine learning approach for classifying and quantifying acoustic diversity</i>"<br><b></b>
DOI: 10.17188/1720092
title: Materials Data on YbRe3O16 by Materials Project

description: YbRe3O14O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one YbRe3O14 sheet oriented in the (0, 1, 1) direction. In the YbRe3O14 sheet, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.70 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.80 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.97 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a linear geometry to one Yb and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a linear geometry to one Yb and one Re atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Re and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Yb and one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1720093
title: Materials Data on Mn3VN3 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