cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683320
title: Materials Data on CeIn7Pt2 by Materials Project

description: CePt2In7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. There are eight shorter (3.27 Å) and four longer (3.30 Å) Ce–In bond lengths. Pt is bonded in a body-centered cubic geometry to eight In atoms. There are four shorter (2.77 Å) and four longer (2.85 Å) Pt–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. All In–In bond lengths are 3.27 Å. In the second In site, In is bonded to four equivalent Pt atoms to form a mixture of corner and edge-sharing InPt4 tetrahedra. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Pt, and two equivalent In atoms.
DOI: 10.17188/1683321
title: Materials Data on Lu2CoOs by Materials Project

description: Lu2OsCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Co atoms. All Lu–Os bond lengths are 2.86 Å. All Lu–Co bond lengths are 2.86 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1683322
title: Materials Data on BaHgPb by Materials Project

description: BaHgPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Hg and six equivalent Pb atoms. There are a spread of Ba–Hg bond distances ranging from 3.65–3.92 Å. There are a spread of Ba–Pb bond distances ranging from 3.66–3.98 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Ba, one Hg, and three equivalent Pb atoms. The Hg–Hg bond length is 2.99 Å. There are two shorter (3.14 Å) and one longer (3.36 Å) Hg–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Hg, and one Pb atom. The Pb–Pb bond length is 3.08 Å.
DOI: 10.17188/1683323
title: Materials Data on LiNi4O4F 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: 10.17188/1683324
title: Materials Data on LiMn2(BO3)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: 10.17188/1683325
title: Materials Data on Li2V(OF)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: 10.17188/1683326
title: Materials Data on CaLaCrSbO6 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: 10.17188/1683327
title: Materials Data on K2AgSbI6 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: 10.17188/1683329
title: Materials Data on NaCr4O8 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: 10.17188/1683331
title: Materials Data on Cs2TlAgI6 by Materials Project

description: Cs2AgTlI6 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 AgI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.29 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 2.97 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.11 Å. I1- is bonded to four equivalent Cs1+, one Ag1+, and one Tl3+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4TlAg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1683332
title: Materials Data on Fe7Ge4 by Materials Project

description: Fe7Ge4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. All Fe–Ge bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.71 Å. There are three shorter (2.65 Å) and three longer (2.67 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded to six equivalent Fe and five Ge atoms to form a mixture of distorted face and corner-sharing FeFe6Ge5 trigonal bipyramids. There are three shorter (2.34 Å) and two longer (2.52 Å) Fe–Ge bond lengths. In the fourth Fe site, Fe is bonded to six Fe and five Ge atoms to form a mixture of distorted face and corner-sharing FeFe6Ge5 trigonal bipyramids. There are a spread of Fe–Ge bond distances ranging from 2.35–2.59 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to eight Fe atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to eleven Fe atoms.
DOI: 10.17188/1683334
title: Materials Data on Li2V3CoO8 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: 10.17188/1683335
title: Materials Data on Li2VF7 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: 10.17188/1683337
title: Materials Data on Mo4O5 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: 10.17188/1683338
title: Materials Data on Li2MnCrO4 by Materials Project

description: Li2CrMnO4 is Caswellsilverite-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 CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.14 Å) and two longer (2.30 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 MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.13 Å) and four longer (2.19 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.02 Å) and two longer (2.06 Å) Cr–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (1.99 Å) and two longer (2.23 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr4+, and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn2Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six equivalent OLi3MnCr2 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683339
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Ga sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ga bond lengths are 3.04 Å. Ga is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1683340
title: Materials Data on Cs3NiCl5 by Materials Project

description: Cs3NiCl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.77 Å) and eight longer (3.90 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.64 Å. Ni2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Ni–Cl bond lengths are 2.24 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Ni2+ atom.
DOI: 10.17188/1683341
title: Materials Data on SrCa7Mn6Al2O23 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: 10.17188/1683342
title: Materials Data on VAs2H4O9 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: 10.17188/1683343
title: Materials Data on Co3(PO4)4 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: 10.17188/1683344
title: Materials Data on CdC4S2(NO)4 by Materials Project

description: CdC4S2(NO)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two CdC4S2(NO)4 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form edge-sharing CdS4O2 octahedra. There are two shorter (2.67 Å) and two longer (2.73 Å) Cd–S bond lengths. Both Cd–O bond lengths are 2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 2-coordinate geometry to two N+1.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ atom. S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1683345
title: Materials Data on NaNiO2 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.4485706
title: Artificial shorelines lack natural structural complexity across scales (dataset)

description: From microbes to humans, habitat structural complexity plays a direct role in the provision of physical living space and increased complexity supports higher biodiversity and ecosystem functioning across biomes. Natural coastlines are structurally complex transition zones between land and sea that support diverse ecological communities but are under increasing pressure from human activity. Coastal development and the construction of artificial shorelines are changing our landscape and altering biodiversity patterns as humans seek both socio-economic benefits and protection from coastal storms, flooding, and erosion. In this study, we evaluate how much structural complexity is missing, and at which scales, with the creation of artificial structures compared to naturally occurring rocky shores. We quantified the structural complexity of both artificial and natural shores at resolutions from 1 mm through to 10s of m using three remote sensing platforms (handheld camera, terrestrial laser scanner and uncrewed aerial vehicles) across both artificial and natural shorelines. Natural shorelines were approximately 20-50 % more structurally complex and offered greater structural variation between locations. In contrast, artificial shorelines were more structurally homogenous and typically deficient in structural complexity across scales. Our findings reinforce concerns that replacing natural rocky shorelines with artificial structures simplifies coastlines at organism-relevant scales. Furthermore, we offer much-needed insight into how structures might be modified to more closely capture the complexity of natural shorelines that support biodiversity.
DOI: 10.17188/1683347
title: Materials Data on FePH5CO4 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: 10.17188/1683348
title: Materials Data on Rb2Cr2O7 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: 10.17188/1683349
title: Materials Data on NaFe2P2H5O11 by Materials Project

description: NaFe2P2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one NaFe2P2H3O10 framework. In the NaFe2P2H3O10 framework, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1683350
title: Materials Data on Sr2FeSbO6 by Materials Project

description: Sr2FeSbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.13 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Fe–O bond lengths are 2.04 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Sb5+ atom.
DOI: 10.17188/1683351
title: Materials Data on NaOsO3 by Materials Project

description: NaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is four shorter (1.96 Å) and two longer (1.97 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1683352
title: Materials Data on AgI3N2 by Materials Project

description: AgN2I3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four AgN2I3 ribbons oriented in the (1, 0, 0) direction. Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (2.90 Å) and two longer (2.97 Å) Ag–I bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent I1- atoms. Both N–I bond lengths are 2.13 Å. In the second N1+ site, N1+ is bonded in a water-like geometry to two equivalent I1- atoms. Both N–I bond lengths are 2.08 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent N1+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent N1+ atoms.