cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698444
title: Materials Data on Al6Ge5 by Materials Project

description: Al6Ge5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.51–2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Al and one Ge atom to form distorted corner-sharing GeAl3Ge tetrahedra. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded to six equivalent Al atoms to form distorted GeAl6 pentagonal pyramids that share corners with four equivalent GeAl6 pentagonal pyramids, corners with six equivalent GeAl3Ge tetrahedra, and edges with four equivalent GeAl6 pentagonal pyramids.
DOI: 10.17188/1698445
title: Materials Data on CoH14SeN5O7 by Materials Project

description: CoN4H12SeO3NO3H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules, four water molecules, and four CoN4H12SeO3 clusters. In each CoN4H12SeO3 cluster, Co3+ is bonded in an octahedral geometry to four N+0.20- and two equivalent O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Co–N bond length. Both Co–O bond lengths are 1.98 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one Se2- atom.
DOI: 10.17188/1698446
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1698447
title: Materials Data on CuCl3 by Materials Project

description: CuCl3 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of eight CuCl3 ribbons oriented in the (0, 0, 1) direction. Cu3+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.25 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1698449
title: Materials Data on LiO2 by Materials Project

description: LiO2 is Fluorite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are six shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. O is bonded to four equivalent Li atoms to form a mixture of corner and edge-sharing OLi4 tetrahedra.
DOI: 10.17188/1698450
title: Materials Data on Sc2B4Ru5 by Materials Project

description: Sc2Ru5B4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.66–3.17 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.84 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.65–3.16 Å. There are a spread of Sc–B bond distances ranging from 2.72–2.85 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.31 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.31 Å. In the third Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Sc and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the sixth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Sc and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two Sc, six Ru, and one B atom. The B–B bond length is 1.90 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two Sc, six Ru, and one B atom. The B–B bond length is 1.90 Å.
DOI: 10.17188/1698451
title: Materials Data on CrBiO5 by Materials Project

description: CrBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi5+ atom.
DOI: 10.17188/1698452
title: Materials Data on WNO by Materials Project

description: WNO crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three WNO sheets oriented in the (0, 0, 1) direction. W5+ is bonded to three equivalent N3- and three equivalent O2- atoms to form edge-sharing WN3O3 octahedra. All W–N bond lengths are 2.03 Å. All W–O bond lengths are 2.13 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent W5+ atoms. O2- is bonded in a 3-coordinate geometry to three equivalent W5+ atoms.
DOI: 10.17188/1698453
title: Materials Data on Ce5CuPb3 by Materials Project

description: Ce5CuPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Cu and five Pb atoms to form a mixture of distorted edge, face, and corner-sharing CeCu2Pb5 pentagonal bipyramids. Both Ce–Cu bond lengths are 3.02 Å. There are a spread of Ce–Pb bond distances ranging from 3.25–3.48 Å. In the second Ce site, Ce is bonded to two equivalent Cu and five Pb atoms to form a mixture of distorted edge, face, and corner-sharing CeCu2Pb5 pentagonal bipyramids. Both Ce–Cu bond lengths are 3.02 Å. There are a spread of Ce–Pb bond distances ranging from 3.25–3.48 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Pb atoms. There are two shorter (3.42 Å) and four longer (3.43 Å) Ce–Pb bond lengths. Cu is bonded to six Ce atoms to form face-sharing CuCe6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1698454
title: Materials Data on TmCuSn by Materials Project

description: TmCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of edge and face-sharing TmCu6Sn6 cuboctahedra. All Tm–Cu bond lengths are 3.16 Å. All Tm–Sn bond lengths are 3.16 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.60 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Cu atoms.
DOI: 10.17188/1698455
title: Materials Data on LiIO3 by Materials Project

description: LiIO3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two LiIO3 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.39 Å) Li–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms.
DOI: 10.17188/1698456
title: Materials Data on Tm3Ge3Ru2 by Materials Project

description: Tm3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Tm–Ru bond distances ranging from 3.08–3.13 Å. There are a spread of Tm–Ge bond distances ranging from 2.97–3.12 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Tm–Ru bond lengths are 3.21 Å. There are a spread of Tm–Ge bond distances ranging from 2.91–3.29 Å. Ru is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Tm, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ru atoms.
DOI: 10.17188/1698457
title: Materials Data on Nd2MnFe3Ge4 by Materials Project

description: Nd2MnFe3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to two equivalent Mn, six Fe, and eight Ge atoms. Both Nd–Mn bond lengths are 3.34 Å. There are four shorter (3.25 Å) and two longer (3.34 Å) Nd–Fe bond lengths. There are four shorter (3.17 Å) and four longer (3.18 Å) Nd–Ge bond lengths. Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted MnNd4Ge4 tetrahedra that share corners with twelve FeNd4Ge4 tetrahedra, edges with two equivalent FeNd4Ge4 tetrahedra, edges with four equivalent MnNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with four equivalent FeNd4Ge4 tetrahedra, corners with eight equivalent MnNd4Ge4 tetrahedra, edges with six FeNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with twelve FeNd4Ge4 tetrahedra, edges with six FeNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.42 Å. In the third Fe site, Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with four equivalent MnNd4Ge4 tetrahedra, corners with eight equivalent FeNd4Ge4 tetrahedra, edges with two equivalent MnNd4Ge4 tetrahedra, edges with four equivalent FeNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four Fe, and one Ge atom.
DOI: 10.17188/1698458
title: Materials Data on HgC6(IN2)2 by Materials Project

description: HgI2(C3N2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four mercury diiodide molecules and four methenamine molecules.
DOI: 10.17188/1698461
title: Materials Data on V2O5 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: 10.5281/zenodo.4486794
title: Structural brain network abnormalities and the probability of seizure recurrence after epilepsy surgery

description: Supplementary code and data for "Structural brain network abnormalities and the probability of seizure recurrence after epilepsy surgery<strong>" </strong> https://doi.org/10.1212/WNL.0000000000011315
DOI: 10.17188/1698462
title: Materials Data on Li3Ti2V3O12 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: 10.5281/zenodo.4486793
title: Structural brain network abnormalities and the probability of seizure recurrence after epilepsy surgery

description: Supplementary code and data for "Structural brain network abnormalities and the probability of seizure recurrence after epilepsy surgery<strong>" </strong> https://doi.org/10.1212/WNL.0000000000011315
DOI: 10.17188/1698463
title: Materials Data on CoPH14N4O7 by Materials Project

description: CoPN3H9O5NH(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four water molecules, and two CoPN3H9O5 clusters. In each CoPN3H9O5 cluster, Co1+ is bonded in a 2-coordinate geometry to one N+1.50-, two H1+, and one O2- atom. The Co–N bond length is 1.81 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Co–H bond length. The Co–O bond length is 1.88 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.43 Å. In the second N+1.50- site, N+1.50- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) N–O bond length. In the third N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Co1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. The H–H bond length is 0.79 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the seventh H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co1+, one N+1.50-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N+1.50- and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom.
DOI: 10.17188/1698465
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1698466
title: Materials Data on Li3Nb2Fe3O10 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: 10.17188/1698467
title: Materials Data on LiFePO4 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: 10.17188/1698468
title: Materials Data on Lu3Np by Materials Project

description: NpLu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Lu atoms to form NpLu12 cuboctahedra that share corners with twelve equivalent NpLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Np4 cuboctahedra, faces with six equivalent NpLu12 cuboctahedra, and faces with twelve equivalent LuLu8Np4 cuboctahedra. All Np–Lu bond lengths are 3.42 Å. Lu is bonded to four equivalent Np and eight equivalent Lu atoms to form LuLu8Np4 cuboctahedra that share corners with twelve equivalent LuLu8Np4 cuboctahedra, edges with eight equivalent NpLu12 cuboctahedra, edges with sixteen equivalent LuLu8Np4 cuboctahedra, faces with four equivalent NpLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Np4 cuboctahedra. All Lu–Lu bond lengths are 3.42 Å.
DOI: 10.17188/1698470
title: Materials Data on ErScS3 by Materials Project

description: ErScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–2.90 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sc–S bond distances ranging from 2.52–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SEr2Sc2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SEr2Sc2 trigonal pyramids.
DOI: 10.17188/1698472
title: Materials Data on LiCo(CO3)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