cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725240
title: Materials Data on Cs2NiH12(SO7)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: 10.17188/1725242
title: Materials Data on V(MoS2)2 by Materials Project

description: VMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.38–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the fourth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms.
DOI: 10.17188/1725243
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1725244
title: Materials Data on Ho2MgRu by Materials Project

description: MgHo2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Ho and six equivalent Ru atoms. All Mg–Ho bond lengths are 3.06 Å. All Mg–Ru bond lengths are 3.54 Å. Ho is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ru atoms. All Ho–Ru bond lengths are 3.06 Å. Ru is bonded in a body-centered cubic geometry to six equivalent Mg and eight equivalent Ho atoms.
DOI: 10.17188/1725245
title: Materials Data on LaYIr2 by Materials Project

description: LaYIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYIr2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Ir atoms. Both La–Ir bond lengths are 2.43 Å. Y is bonded in a linear geometry to two equivalent Ir atoms. Both Y–Ir bond lengths are 2.58 Å. Ir is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1725247
title: Materials Data on AlSNCl3 by Materials Project

description: AlCl3NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,2,4-dithiadiazetidine molecules and four aluminum trichloride molecules.
DOI: 10.17188/1725248
title: Materials Data on Ca3W2O9 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: 10.17188/1725249
title: Materials Data on TiZnO3 by Materials Project

description: ZnTiO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.87 Å) and three longer (2.16 Å) Ti–O bond lengths. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.03 Å) and three longer (2.28 Å) Zn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1725250
title: Materials Data on Li2Mn3(BO3)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: 10.5281/zenodo.4490869
title: Particle Stiffness and Surface Topography Determine Macrophage-Mediated Removal of Surface Adsorbed Particles

description: Cellular surface recognition and behavior are driven by a host of physical and chemical features which have been exploited to influence particle–cell interactions. Mechanical and topographical cues define the physical milieu which plays an important role in defining a range of cellular activities such as material recognition, adhesion, and migration through cytoskeletal organization and signaling. In order to elucidate the effect of local mechanical and topographical features generated by the adsorption of particles to an underlying surface on primary human monocyte‐derived macrophages (MDM), a series of poly(<em>N</em>‐isopropylacrylamide) (pNIPAM) particles with differing rigidity are self‐assembled to form a defined particle‐decorated surface. Assembly of particle‐decorated surfaces is facilitated by modification of the underlying glass to possess a positive charge through functionalization using 3‐aminopropyltriethoxysilane (APTES) or coating with poly(L‐lysine) (PLL). MDMs are noted to preferentially remove particles with higher degrees of crosslinking (stiffer) than those with lower degrees of crosslinking (softer). Alterations to the surface density of particles enabled a greater area of the particle‐decorated surface to be cleared. Uniquely, the impact of particle adsorption is evinced to have a direct impact on topographical recognition of the surface, suggesting a novel approach for controllably affecting cell‐surface recognition and response.
DOI: 10.17188/1725251
title: Materials Data on K2SbAuBr6 by Materials Project

description: K2AuSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All K–Br bond lengths are 3.97 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.80 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Au1+, and one Sb3+ atom.
DOI: 10.5281/zenodo.4490868
title: Particle Stiffness and Surface Topography Determine Macrophage-Mediated Removal of Surface Adsorbed Particles

description: Cellular surface recognition and behavior are driven by a host of physical and chemical features which have been exploited to influence particle–cell interactions. Mechanical and topographical cues define the physical milieu which plays an important role in defining a range of cellular activities such as material recognition, adhesion, and migration through cytoskeletal organization and signaling. In order to elucidate the effect of local mechanical and topographical features generated by the adsorption of particles to an underlying surface on primary human monocyte‐derived macrophages (MDM), a series of poly(<em>N</em>‐isopropylacrylamide) (pNIPAM) particles with differing rigidity are self‐assembled to form a defined particle‐decorated surface. Assembly of particle‐decorated surfaces is facilitated by modification of the underlying glass to possess a positive charge through functionalization using 3‐aminopropyltriethoxysilane (APTES) or coating with poly(L‐lysine) (PLL). MDMs are noted to preferentially remove particles with higher degrees of crosslinking (stiffer) than those with lower degrees of crosslinking (softer). Alterations to the surface density of particles enabled a greater area of the particle‐decorated surface to be cleared. Uniquely, the impact of particle adsorption is evinced to have a direct impact on topographical recognition of the surface, suggesting a novel approach for controllably affecting cell‐surface recognition and response.
DOI: 10.17188/1725252
title: Materials Data on Zr2(TiSi)3 by Materials Project

description: Zr2(TiSi)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Zr–Si bond lengths are 2.78 Å. Ti+2.67+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.57–2.89 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five equivalent Ti+2.67+ atoms.
DOI: 10.17188/1725253
title: Materials Data on Mn2Fe4SiGe by Materials Project

description: Mn2Fe4GeSi is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.40–2.51 Å. All Mn–Ge bond lengths are 2.83 Å. All Mn–Si bond lengths are 2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.47 Å. The Fe–Si bond length is 2.39 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.
DOI: 10.17188/1725254
title: Materials Data on Na6OsN4 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: 10.17188/1725255
title: Materials Data on Mn2PH2CO7 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: 10.17188/1725256
title: Materials Data on LiSm(C2O5)2 by Materials Project

description: LiSm(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. Sm3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.52 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom.
DOI: 10.17188/1725257
title: Materials Data on Li3V7O12 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: 10.17188/1725258
title: Materials Data on Ca2Ni10H by Materials Project

description: Ca2Ni10H crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to fourteen Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.84–3.20 Å. The Ca–H bond length is 2.36 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.87 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.44 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with sixteen NiCa4Ni8 cuboctahedra, edges with ten NiCa4Ni8 cuboctahedra, an edgeedge with one HCa2Ni2 tetrahedra, faces with two equivalent NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni2 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a single-bond geometry to six Ni and one H atom. The Ni–H bond length is 1.57 Å. In the fifth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with eight NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni2 tetrahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, and faces with ten NiCa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. In the sixth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with eight NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni2 tetrahedra, edges with six NiCa4Ni8 cuboctahedra, and faces with eight NiCa4Ni8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Ni–Ni bond lengths. H is bonded to two equivalent Ca and two equivalent Ni atoms to form HCa2Ni2 tetrahedra that share corners with twelve NiCa4Ni8 cuboctahedra, an edgeedge with one NiCa4Ni8 cuboctahedra, and faces with two equivalent NiCa4Ni8 cuboctahedra.
DOI: 10.17188/1725260
title: Materials Data on Mg2IrAu by Materials Project

description: Mg2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Mg–Ir bond lengths are 2.77 Å. All Mg–Au bond lengths are 2.77 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1725261
title: Materials Data on VNO3 by Materials Project

description: (VO3)2N2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ammonia molecules and two VO3 ribbons oriented in the (0, 1, 0) direction. In each VO3 ribbon, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1725262
title: Materials Data on LiFe4(PO4)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: 10.17188/1725263
title: Materials Data on Rb2YHgF6 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: 10.17188/1725264
title: Materials Data on NaCaN 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: 10.17188/1725266
title: Materials Data on K5La2 by Materials Project

description: K5La2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six K and six equivalent La atoms. There are a spread of K–K bond distances ranging from 4.16–4.69 Å. There are a spread of K–La bond distances ranging from 4.25–4.79 Å. In the second K site, K is bonded in a 10-coordinate geometry to eight K and two equivalent La atoms. There are a spread of K–K bond distances ranging from 4.20–4.58 Å. Both K–La bond lengths are 4.81 Å. In the third K site, K is bonded in a 9-coordinate geometry to six K and three equivalent La atoms. The K–K bond length is 4.21 Å. There are a spread of K–La bond distances ranging from 4.35–4.61 Å. La is bonded in a 1-coordinate geometry to ten K and one La atom. The La–La bond length is 2.91 Å.