cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748942
title: Materials Data on SrLaMnO4F by Materials Project

description: LaSrMnO4F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.71 Å. La3+ is bonded to eight O2- and four equivalent F1- atoms to form LaO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, edges with four equivalent LaO8F4 cuboctahedra, faces with four equivalent LaO8F4 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are four shorter (2.72 Å) and four longer (2.81 Å) La–O bond lengths. All La–F bond lengths are 2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Mn4+ atom. F1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1748943
title: Materials Data on SrLaMnSnO6 by Materials Project

description: SrLaMnSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.89 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Mn3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Mn3+, and one Sn4+ atom.
DOI: 10.17188/1748945
title: Materials Data on Mo2N3 by Materials Project

description: Mo2N3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent MoN5 square pyramids and corners with three equivalent MoN4 trigonal pyramids. There are a spread of Mo–N bond distances ranging from 1.84–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.86–2.04 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to five N3- atoms to form distorted MoN5 square pyramids that share corners with two equivalent MoN4 tetrahedra, an edgeedge with one MoN5 square pyramid, and an edgeedge with one MoN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.91–2.16 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 trigonal pyramids that share corners with three equivalent MoN4 tetrahedra and an edgeedge with one MoN5 square pyramid. There are a spread of Mo–N bond distances ranging from 1.84–2.08 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+4.50+ atoms. In the third N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Mo+4.50+ atoms. In the fifth N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the sixth N3- site, N3- is bonded in a distorted T-shaped geometry to three Mo+4.50+ atoms.
DOI: 10.17188/1748946
title: Materials Data on Yb2Br2F by Materials Project

description: Yb2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2Br2F cluster. Yb is bonded in a linear geometry to one Br and one F atom. The Yb–Br bond length is 2.58 Å. The Yb–F bond length is 2.13 Å. Br is bonded in a single-bond geometry to one Yb atom. F is bonded in a linear geometry to two equivalent Yb atoms.
DOI: 10.17188/1748947
title: Materials Data on K3NbF6 by Materials Project

description: K3NbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent NbF6 octahedra. All K–F bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Nb3+ atom.
DOI: 10.17188/1748948
title: Materials Data on Li3FePCO7 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: 10.17188/1748949
title: Materials Data on NbSeS by Materials Project

description: NbSeS is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two NbSeS sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form distorted edge-sharing NbSe3S3 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. All Nb–S bond lengths are 2.48 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1748950
title: Materials Data on FeRe(PbO3)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: 10.17188/1748951
title: Materials Data on SrAcIn2 by Materials Project

description: SrAcIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sr–In bond lengths are 3.57 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ac–In bond lengths are 3.57 Å. In is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ac atoms.
DOI: 10.17188/1748952
title: Materials Data on LiCoSiO4 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: 10.17188/1748953
title: Materials Data on Tl2Co3NiSe4 by Materials Project

description: Co3NiTl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, edges with two equivalent CoSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.36 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.41 Å) and four longer (3.45 Å) Tl–Se bond lengths. Se2- is bonded in a 4-coordinate geometry to three Co+1.33+, one Ni2+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1748954
title: Materials Data on Rb8Fe2O7 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: 10.17188/1748955
title: Materials Data on Sr(IO)2 by Materials Project

description: Sr(OI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four O and three I atoms to form distorted edge-sharing SrI3O4 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.50 Å. There are a spread of Sr–I bond distances ranging from 3.35–3.51 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to four O and five I atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.72 Å. There are a spread of Sr–I bond distances ranging from 3.40–4.02 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.70 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.65 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.52 Å. There are a spread of Sr–I bond distances ranging from 3.31–3.94 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a T-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one O, and one I atom. The O–I bond length is 2.36 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one O, and one I atom. The O–I bond length is 2.34 Å. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. There are eight inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three Sr and one I atom. The I–I bond length is 3.34 Å. In the second I site, I is bonded in a distorted single-bond geometry to one Sr, one O, and one I atom. The I–I bond length is 3.17 Å. In the third I site, I is bonded in a distorted single-bond geometry to one Sr, one O, and one I atom. In the fourth I site, I is bonded in a 2-coordinate geometry to three Sr and one I atom. In the fifth I site, I is bonded in a distorted bent 120 degrees geometry to two Sr and one I atom. The I–I bond length is 3.29 Å. In the sixth I site, I is bonded in a 2-coordinate geometry to two Sr and one I atom. The I–I bond length is 3.29 Å. In the seventh I site, I is bonded in a 2-coordinate geometry to two Sr and one I atom. In the eighth I site, I is bonded in a distorted bent 120 degrees geometry to two Sr and one I atom.
DOI: 10.17188/1748956
title: Materials Data on Lu2MgSe4 by Materials Project

description: MgLu2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.72 Å) and four longer (3.27 Å) Mg–Se bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.79–3.24 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Lu3+ atoms.
DOI: 10.17188/1748957
title: Materials Data on Tb(PO)2 by Materials Project

description: Tb(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tb(PO)2 clusters. Tb3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.24 Å. P+0.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. O2- is bonded in a water-like geometry to one Tb3+ and one P+0.50+ atom.
DOI: 10.7931/2xet-fc88
title: Brahmamyces (Leotiomycetes, Chlorociboriaceae) DNA data
DOI: 10.17188/1748959
title: Materials Data on La2Ni4GeP3 by Materials Project

description: La2Ni4GeP3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.14 Å) and four longer (3.32 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.15 Å. All La–P bond lengths are 3.11 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight Ni and eight P atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) La–Ni bond lengths. There are four shorter (3.11 Å) and four longer (3.14 Å) La–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.39 Å. Both Ni–P bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.58 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The P–P bond length is 2.58 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.
DOI: 10.17188/1748960
title: Materials Data on NaLi5Fe2P2(CO7)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: 10.17188/1748961
title: Materials Data on Li4MnSi2O7 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: 10.17188/1748962
title: Materials Data on Ce8Pd24Pb by Materials Project

description: Ce8Pd24Pb crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form distorted CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, edges with six equivalent PdCe4Pd8 cuboctahedra, faces with three equivalent PdCe4Pd8 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one PbPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 3.02–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.94 Å. In the second Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with six equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Pb atom. The Pd–Pb bond length is 2.74 Å. Pb is bonded to six equivalent Pd atoms to form PbPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1748963
title: Materials Data on CoSi7N10 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: 10.17188/1748964
title: Materials Data on CsGaO2 by Materials Project

description: CsGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two Ga3+ atoms.
DOI: 10.6084/m9.figshare.13708702
title: Thermus-Deinococcus alignment

description: The sequence alignment used in the Deinococcus-Thermus analyses (Figure 1).
DOI: 10.6084/m9.figshare.13708702.v1
title: Thermus-Deinococcus alignment

description: The sequence alignment used in the Deinococcus-Thermus analyses (Figure 1).
DOI: 10.17188/1748965
title: Materials Data on Li4Cr5BiO12 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: 10.17188/1748966
title: Materials Data on YbBeO3 by Materials Project

description: BeYbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.77 Å. Yb is bonded to twelve equivalent O atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Yb–O bond lengths are 2.51 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Yb atoms.
DOI: 10.17188/1748967
title: Materials Data on CaLa3(CoO4)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