cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689208
title: Materials Data on La4Cu5As8 by Materials Project

description: La4Cu5As8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are four shorter (3.11 Å) and four longer (3.21 Å) La–As bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are four shorter (3.12 Å) and four longer (3.22 Å) La–As bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are a spread of La–As bond distances ranging from 3.11–3.26 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are a spread of La–As bond distances ranging from 3.10–3.25 Å. There are two inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four As+2.25- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–As bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five As+2.25- atoms. There are one shorter (2.45 Å) and four longer (2.54 Å) Cu–As bond lengths. There are five inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Cu+1.20+ atoms. In the second As+2.25- site, As+2.25- is bonded in a 9-coordinate geometry to four La3+ and five Cu+1.20+ atoms. In the third As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Cu+1.20+ atoms. In the fourth As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Cu+1.20+ atoms. In the fifth As+2.25- site, As+2.25- is bonded in a 1-coordinate geometry to four La3+, one Cu+1.20+, and two equivalent As+2.25- atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) As–As bond lengths.
DOI: 10.17188/1689209
title: Materials Data on Fe3(P2O7)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: 10.17188/1689210
title: Materials Data on Sr2CdAu3 by Materials Project

description: Sr2Au3Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and three equivalent Cd atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.63 Å. There are one shorter (3.43 Å) and two longer (3.61 Å) Sr–Cd bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and three equivalent Cd atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.60 Å. There are two shorter (3.35 Å) and one longer (3.49 Å) Sr–Cd bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to six Sr, three Au, and one Cd atom. There are two shorter (2.88 Å) and one longer (3.19 Å) Au–Au bond lengths. The Au–Cd bond length is 2.85 Å. In the second Au site, Au is bonded in a 2-coordinate geometry to six Sr, two Au, and two equivalent Cd atoms. The Au–Au bond length is 2.86 Å. Both Au–Cd bond lengths are 2.83 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr, three Au, and one Cd atom. The Au–Cd bond length is 2.98 Å. Cd is bonded in a 4-coordinate geometry to six Sr and four Au atoms.
DOI: 10.17188/1689211
title: Materials Data on Dy2Fe6Co8B by Materials Project

description: Dy2Fe6Co8B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eight Fe and eight Co atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.13 Å. There are a spread of Dy–Co bond distances ranging from 2.94–3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (2.99 Å) and two longer (3.33 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.98–3.19 Å. The Dy–B bond length is 2.81 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Dy, four equivalent Fe, and four equivalent Co atoms to form distorted FeDy4Fe4Co4 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with eight equivalent CoDy3Fe3Co6 cuboctahedra, and faces with four equivalent CoDy3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Co bond lengths are 2.42 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Dy, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.71 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.05 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.39–2.70 Å. The Fe–B bond length is 2.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Dy, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.74 Å. In the second Co site, Co is bonded to three Dy, three Fe, and six Co atoms to form distorted CoDy3Fe3Co6 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with four equivalent CoDy3Fe3Co6 cuboctahedra, an edgeedge with one CoDy3Fe3Co6 cuboctahedra, faces with two equivalent FeDy4Fe4Co4 cuboctahedra, and faces with two equivalent CoDy3Fe3Co6 cuboctahedra. There are two shorter (2.33 Å) and one longer (2.41 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Dy, four Fe, and six Co atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.
DOI: 10.17188/1689212
title: Materials Data on VAgSeO5 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: 10.17188/1689213
title: Materials Data on Sr5Mn5O13 by Materials Project

description: Sr5Mn5O13 crystallizes in the tetragonal P4/m space group. The structure is two-dimensional and consists of one Mn5O8 sheet oriented in the (0, 0, 1) direction and one SrO sheet oriented in the (0, 0, 1) direction. In the Mn5O8 sheet, there are two inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.88 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.77–1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mn+3.20+ atoms. In the SrO sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Sr–O bond lengths are 2.52 Å. In the second Sr2+ site, Sr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms.
DOI: 10.17188/1689214
title: Materials Data on PmErO3 by Materials Project

description: ErPmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.13 Å. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Pm–O bond lengths are 3.02 Å. O2- is bonded in a linear geometry to two equivalent Er3+ and four equivalent Pm3+ atoms.
DOI: 10.17188/1689215
title: Materials Data on TbGe2 by Materials Project

description: TbGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Ge atoms to form a mixture of distorted edge and face-sharing TbGe12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.52 Å) Tb–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. There are two shorter (2.55 Å) and one longer (2.62 Å) Ge–Ge bond lengths.
DOI: 10.17188/1689216
title: Materials Data on AlTeH6C2Br3 by Materials Project

description: AlC2H6TeBr3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeBr3 clusters. Al3+ is bonded in a tetrahedral geometry to one Te2- and three Br1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Al–Br bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1689217
title: Materials Data on HgS2(NO3)2 by Materials Project

description: HgSO3N2SO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfur trioxide molecules, and four HgSO3 clusters. In each HgSO3 cluster, Hg2+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 3.01 Å. S2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1689218
title: Materials Data on K2MnF4 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: 10.17188/1689219
title: Materials Data on VPb2Se3O10 by Materials Project

description: VPb2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.11 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.89 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–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 V4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se+3.33+ atom.
DOI: 10.17188/1689220
title: Materials Data on Cr2Fe3Sb(PO4)6 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: 10.17188/1689221
title: Materials Data on Cs2AlAgF6 by Materials Project

description: Cs2AgAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent AlF6 octahedra. All Cs–F bond lengths are 3.15 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.57 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.86 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Ag1+, and one Al3+ atom.
DOI: 10.17188/1689222
title: Materials Data on U2CuSi3 by Materials Project

description: U2CuSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.99–3.06 Å. In the second U5+ site, U5+ is bonded to eight Si4- atoms to form a mixture of distorted face, edge, and corner-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.98–3.07 Å. Cu2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Cu–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are one shorter (2.31 Å) and two longer (2.34 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, two equivalent Cu2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, one Cu2+, and two equivalent Si4- atoms.
DOI: 10.17188/1689223
title: Materials Data on U(GePt)2 by Materials Project

description: U(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) U–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.33 Å) U–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent U and four equivalent Ge atoms to form distorted PtU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Pt4 tetrahedra, edges with two equivalent GeU4Pt4 tetrahedra, edges with four equivalent PtU4Ge4 tetrahedra, and faces with four equivalent PtU4Ge4 tetrahedra. All Pt–Ge bond lengths are 2.55 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.41 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Pt atoms to form distorted GeU4Pt4 tetrahedra that share corners with twelve equivalent PtU4Ge4 tetrahedra, edges with two equivalent PtU4Ge4 tetrahedra, edges with four equivalent GeU4Pt4 tetrahedra, and faces with four equivalent GeU4Pt4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Pt atoms.
DOI: 10.6084/m9.figshare.11558181
title: <i>In silico</i> identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor

description: Alzheimer’s disease (AD) is the most common dementia in late life memory related issues. It is estimated that worldwide 46.8 million people suffer from dementia. The hypoxia inducible factor (HIF) upregulation could be a potential neuroprotective strategy by modulating the multiple survival pathways in AD. Hence, the development of small molecules that induce HIF-α activation via inhibition of prolyl hydroxylase enzyme (PHD) has been suggested as a potentially useful therapeutic strategy for the treatment of AD. Thus, to unveil a novel human PHD inhibitor, 2D-QSAR (Quantitative Structure Activity Relationship) modeling was performed with the 213 PHD inhibitors reported in the USA patent database. Best model with the <i>r</i><sup>2</sup> score of 0.8273 and <i>q</i><sup>2</sup> value of 0.8284 with dendritic fingerprint was developed and visualized by kernel partial least squares (KPLS) methods, which were used for visualization and screening of natural/derivative compounds database for novel and effective drug or scaffold. The docking was performed as a secondary strategy for screening the top 5000 compounds retrieved by 2D-QSAR based screening. Further, the docked complexes were screened by molecular dynamics (MD) simulation and molecular mechanics/generalized Born surface area (MM-GBSA) based binding free energy calculations to determine the binding energy of the inhibitors and to identify crucial interacting energy contributors. Three leads have demonstrated good binding free energy and the better binding affinity for PHD compared to other selected ligands. Thus, the results obtained from QSAR, docking and MD simulations depicted that hydantoin scaffold could be effectively used as a potent inhibitor toward human PHD in AD therapeutics. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.11558181.v2
title: <i>In silico</i> identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor

description: Alzheimer’s disease (AD) is the most common dementia in late life memory related issues. It is estimated that worldwide 46.8 million people suffer from dementia. The hypoxia inducible factor (HIF) upregulation could be a potential neuroprotective strategy by modulating the multiple survival pathways in AD. Hence, the development of small molecules that induce HIF-α activation via inhibition of prolyl hydroxylase enzyme (PHD) has been suggested as a potentially useful therapeutic strategy for the treatment of AD. Thus, to unveil a novel human PHD inhibitor, 2D-QSAR (Quantitative Structure Activity Relationship) modeling was performed with the 213 PHD inhibitors reported in the USA patent database. Best model with the <i>r</i><sup>2</sup> score of 0.8273 and <i>q</i><sup>2</sup> value of 0.8284 with dendritic fingerprint was developed and visualized by kernel partial least squares (KPLS) methods, which were used for visualization and screening of natural/derivative compounds database for novel and effective drug or scaffold. The docking was performed as a secondary strategy for screening the top 5000 compounds retrieved by 2D-QSAR based screening. Further, the docked complexes were screened by molecular dynamics (MD) simulation and molecular mechanics/generalized Born surface area (MM-GBSA) based binding free energy calculations to determine the binding energy of the inhibitors and to identify crucial interacting energy contributors. Three leads have demonstrated good binding free energy and the better binding affinity for PHD compared to other selected ligands. Thus, the results obtained from QSAR, docking and MD simulations depicted that hydantoin scaffold could be effectively used as a potent inhibitor toward human PHD in AD therapeutics. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.11506434
title: Exploring structural requirements of isoform selective histone deacetylase inhibitors: a comparative <i>in silico</i> study

description: Histone deacetylases (HDACs) are a widely popular class of epigenetic regulators, second only in importance to DNA methyltransferases. They are responsible for deacetylating the lysine residues of a wide range of proteins, both nuclear and cytoplasmic. Therefore, deregulated HDAC activity is implicated in disruption of important biological functions leading to cancerous, neuropathological, infectious and inflammatory diseased states. The current therapeutic strategies aimed at combating HDAC related pathologies consist of pan HDAC inhibitors that target multiple HDAC isoforms. Many side-effects of such therapeutics have been reported due to off-target effects. Hence, efforts need to be focused towards developing therapeutics targeting single isoforms. This work aims at recognizing structural features, both of receptors and inhibitors, that would help achieve selective inhibition of HDAC isoforms. Protein alignment studies have been carried out to define the receptor structure differences that can be exploited for this purpose. Binding modes of highly isoform selective inhibitors have been established through molecular docking studies to characterize the receptor-ligand interactions responsible for selective inhibition. This information is represented with the help of pharmacophore models.