cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753770
title: Materials Data on Sm(GaSe2)2 by Materials Project

description: Sm(GaSe2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.15 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Sm–Se bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.06 Å) and four longer (3.11 Å) Sm–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.47–2.54 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 trigonal pyramids. There are three shorter (2.54 Å) and one longer (2.56 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1753771
title: Materials Data on MnBe2Ru by Materials Project

description: Be2MnRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms. All Be–Mn bond lengths are 2.40 Å. All Be–Ru bond lengths are 2.40 Å. Mn is bonded in a 8-coordinate geometry to eight equivalent Be and six equivalent Ru atoms. All Mn–Ru bond lengths are 2.77 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Be and six equivalent Mn atoms.
DOI: 10.17188/1753772
title: Materials Data on CsV2SbO8 by Materials Project

description: CsSbV2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.75 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six VO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Sb–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V5+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one V5+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom.
DOI: 10.17188/1753773
title: Materials Data on YbEu by Materials Project

description: EuYb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Eu atoms. All Yb–Yb bond lengths are 3.76 Å. All Yb–Eu bond lengths are 3.74 Å. Eu is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.76 Å.
DOI: 10.17188/1753774
title: Materials Data on SmMo5O8 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: 10.17188/1753776
title: Materials Data on Li2Fe2(SiO3)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: 10.17188/1753777
title: Materials Data on Nb6BiSe8 by Materials Project

description: Nb6BiSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.17+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, 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 2.60–2.83 Å. Bi3+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Bi–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.17+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.17+ and one Bi3+ atom.
DOI: 10.17188/1753778
title: Materials Data on Ba2AgAu by Materials Project

description: Ba2AuAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AuAg ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Au and one Ag atom. The Ba–Au bond length is 3.18 Å. The Ba–Ag bond length is 3.32 Å. Au is bonded in a linear geometry to two equivalent Ba atoms. Ag is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.6084/m9.figshare.13661315.v7
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: 10.17188/1753779
title: Materials Data on Rb2CeCl5 by Materials Project

description: Rb2CeCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.53 Å. Ce3+ is bonded to seven Cl1- atoms to form distorted edge-sharing CeCl7 pentagonal bipyramids. There are a spread of Ce–Cl bond distances ranging from 2.79–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Ce3+ atom to form distorted corner-sharing ClRb4Ce trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ce3+ atoms.
DOI: 10.17188/1753781
title: Materials Data on Sr2Co(SeO3)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: 10.17188/1753782
title: Materials Data on Fe7(OF7)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: 10.17188/1753783
title: Materials Data on Eu2MgIrO6 by Materials Project

description: Eu2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.76 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Eu3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Eu3+, and one Ir4+ atom to form distorted corner-sharing OEu2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Eu3+, and one Ir4+ atom.
DOI: 10.17188/1753784
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with eight MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.24 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg5Cd7 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.21 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four equivalent Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with four equivalent MgMg4Cd8 cuboctahedra, edges with fourteen CdMg8Cd4 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.09 Å) and one longer (3.22 Å) Cd–Cd bond lengths.
DOI: 10.17188/1753785
title: Materials Data on MnCr2Se3S by Materials Project

description: Cr2MnSe3S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six equivalent MnSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one MnSe5S octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–Se bond distances ranging from 2.51–2.62 Å. The Cr–S bond length is 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six equivalent MnSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one MnSe5S octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.54–2.63 Å. Both Cr–S bond lengths are 2.42 Å. Mn2+ is bonded to five Se2- and one S2- atom to form MnSe5S octahedra that share corners with twelve CrSe5S octahedra, edges with two equivalent MnSe5S octahedra, and faces with two CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–Se bond distances ranging from 2.65–2.70 Å. The Mn–S bond length is 2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Mn2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and two equivalent Mn2+ atoms to form distorted SeMn2Cr3 trigonal bipyramids that share corners with two equivalent SeMn2Cr3 square pyramids, corners with five equivalent SMnCr3 trigonal pyramids, edges with three equivalent SeMn2Cr3 square pyramids, edges with two equivalent SeMn2Cr3 trigonal bipyramids, and an edgeedge with one SMnCr3 trigonal pyramid. In the third Se2- site, Se2- is bonded to three Cr3+ and two equivalent Mn2+ atoms to form distorted SeMn2Cr3 square pyramids that share corners with two equivalent SeMn2Cr3 trigonal bipyramids, corners with two equivalent SMnCr3 trigonal pyramids, edges with two equivalent SeMn2Cr3 square pyramids, edges with three equivalent SeMn2Cr3 trigonal bipyramids, and edges with two equivalent SMnCr3 trigonal pyramids. S2- is bonded to three Cr3+ and one Mn2+ atom to form SMnCr3 trigonal pyramids that share corners with two equivalent SeMn2Cr3 square pyramids, corners with five equivalent SeMn2Cr3 trigonal bipyramids, corners with two equivalent SMnCr3 trigonal pyramids, edges with two equivalent SeMn2Cr3 square pyramids, and an edgeedge with one SeMn2Cr3 trigonal bipyramid.
DOI: 10.17188/1753786
title: Materials Data on K2TlPdF6 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: 10.17188/1753787
title: Materials Data on Y2Mn(Si3O7)4 by Materials Project

description: Y2Mn(Si3O7)4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.76 Å. Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.72 Å) Mn–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and two Si4+ atoms.
DOI: 10.17188/1753788
title: Materials Data on NaCr2O4 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: 10.17188/1753789
title: Materials Data on Nd2WO6 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: 10.17188/1753790
title: Materials Data on LiVP2O7 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: 10.17188/1753791
title: Materials Data on Mg2CdGa by Materials Project

description: Mg2CdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2CdGa ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Cd and one Ga atom. The Mg–Cd bond length is 2.81 Å. The Mg–Ga bond length is 2.71 Å. Cd is bonded in a linear geometry to two equivalent Mg atoms. Ga is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1753792
title: Materials Data on Li4Co(SiO3)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: 10.17188/1753793
title: Materials Data on LiNiPO4 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: 10.17188/1753794
title: Materials Data on CsK2AsBr6 by Materials Project

description: (K)2CsAsBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsAsBr6 framework. In the CsAsBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent AsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.36 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Cs1+ and one As3+ atom.
DOI: 10.17188/1753795
title: Materials Data on Si4H36C13 by Materials Project

description: Si4C13H36 is Silicon tetrafluoride-derived structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four tetrakis(trimethylsilyl)methane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.93 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.92 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.