cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1606264
title: Materials Data on GePtS by Materials Project

description: PtGeS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Ge4+ and three equivalent S2- atoms to form PtGe3S3 octahedra that share corners with twelve equivalent PtGe3S3 octahedra, corners with three equivalent GePt3S tetrahedra, and corners with three equivalent SGePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Pt–Ge bond lengths are 2.48 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Pt–S bond lengths. Ge4+ is bonded to three equivalent Pt2- and one S2- atom to form GePt3S tetrahedra that share corners with three equivalent PtGe3S3 octahedra, corners with six equivalent GePt3S tetrahedra, and corners with nine equivalent SGePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The Ge–S bond length is 2.35 Å. S2- is bonded to three equivalent Pt2- and one Ge4+ atom to form SGePt3 tetrahedra that share corners with three equivalent PtGe3S3 octahedra, corners with six equivalent SGePt3 tetrahedra, and corners with nine equivalent GePt3S tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°.
DOI: 10.17188/1606265
title: Materials Data on LaMnO3 (SG:62) 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: 10.17188/1642249
title: Materials Data on Tb5CoBi2 by Materials Project

description: Tb5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCoBi4 trigonal bipyramids. The Tb–Co bond length is 2.70 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Tb–Bi bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Tb–Co bond length is 2.71 Å. There are two shorter (3.26 Å) and two longer (3.29 Å) Tb–Bi bond lengths. In the third Tb site, Tb is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCoBi4 trigonal bipyramids. The Tb–Co bond length is 3.09 Å. There are two shorter (3.18 Å) and two longer (3.21 Å) Tb–Bi bond lengths. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Tb–Co bond lengths. There are a spread of Tb–Bi bond distances ranging from 3.39–3.60 Å. Co is bonded to seven Tb atoms to form distorted edge-sharing CoTb7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1642547
title: Materials Data on HoGa3 by Materials Project

description: HoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form a mixture of corner and face-sharing HoGa12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to twelve Ga atoms to form a mixture of corner and face-sharing HoGa12 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.08 Å) Ho–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are two shorter (2.73 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ho and eight Ga atoms. All Ga–Ga bond lengths are 3.08 Å.
DOI: 10.17188/1642548
title: Materials Data on Li2SnIr by Materials Project

description: Li2IrSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ir and six equivalent Sn atoms to form distorted LiSn6Ir4 tetrahedra that share corners with six equivalent LiSn6Ir4 tetrahedra, edges with twelve equivalent LiSn4Ir6 tetrahedra, and faces with sixteen LiSn6Ir4 tetrahedra. All Li–Ir bond lengths are 2.72 Å. All Li–Sn bond lengths are 3.14 Å. In the second Li site, Li is bonded to six equivalent Ir and four equivalent Sn atoms to form distorted LiSn4Ir6 tetrahedra that share corners with six equivalent LiSn4Ir6 tetrahedra, edges with twelve equivalent LiSn6Ir4 tetrahedra, and faces with sixteen LiSn6Ir4 tetrahedra. All Li–Ir bond lengths are 3.14 Å. All Li–Sn bond lengths are 2.72 Å. Ir is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to ten Li and four equivalent Ir atoms.
DOI: 10.17188/1642549
title: Materials Data on Sr2Mn2Cu(AsO)2 by Materials Project

description: Sr2CuMn2As2O2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.27 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.27 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.27 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) Sr–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and four equivalent O2- atoms. Both Mn–As bond lengths are 3.17 Å. All Mn–O bond lengths are 2.06 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra and edges with four equivalent CuAs4 tetrahedra. All Mn–As bond lengths are 2.58 Å. Cu2+ is bonded to four equivalent As3- atoms to form CuAs4 tetrahedra that share corners with four equivalent CuAs4 tetrahedra and edges with four equivalent MnAs4 tetrahedra. All Cu–As bond lengths are 2.58 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, three Mn2+, and two equivalent Cu2+ atoms. O2- is bonded to four Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1647092
title: Materials Data on Dy3Mg2MnS8 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: 10.17188/1651423
title: Materials Data on Li3V4O11F 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: 10.17188/1651425
title: Materials Data on Mg6AlC by Materials Project

description: Mg6AlC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6AlC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.48 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.54 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Al atoms. Both Mg–Al bond lengths are 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Al and two equivalent C atoms. Both Mg–Al bond lengths are 2.92 Å. Both Mg–C bond lengths are 2.26 Å. Al is bonded in a 4-coordinate geometry to four Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1651426
title: Materials Data on Mo2H18C6NClO7 by Materials Project

description: Mo2C2H6O7ClN(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two Mo2C2H6O7Cl clusters. In each Mo2C2H6O7Cl cluster, there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Mo–O bond distances ranging from 1.73–2.32 Å. The Mo–Cl bond length is 2.46 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mo4+ and one C+1.33- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one C+1.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. Cl1- is bonded in a single-bond geometry to one Mo4+ atom.
DOI: 10.17188/1651427
title: Materials Data on FeS2NO20 by Materials Project

description: FeO6NO6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four chebi:30649 molecules, eight sulfuric acid molecules, and four NO6 clusters. In each NO6 cluster, N is bonded in a distorted octahedral geometry to six equivalent O atoms. All N–O bond lengths are 1.57 Å. O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1651428
title: Materials Data on BaBi5 by Materials Project

description: BaBi5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba is bonded to twelve Bi atoms to form a mixture of face and corner-sharing BaBi12 cuboctahedra. There are a spread of Ba–Bi bond distances ranging from 3.54–3.75 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.08–3.52 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ba and three Bi atoms. The Bi–Bi bond length is 3.44 Å. In the third Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Ba and two equivalent Bi atoms.
DOI: 10.17188/1651429
title: Materials Data on SbAsIr by Materials Project

description: IrSbAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb2- and three equivalent As3- atoms to form IrSb3As3 octahedra that share corners with eight equivalent IrSb3As3 octahedra, corners with three equivalent SbAsIr3 tetrahedra, corners with three equivalent AsSbIr3 tetrahedra, and edges with two equivalent IrSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ir–Sb bond distances ranging from 2.61–2.64 Å. There are two shorter (2.55 Å) and one longer (2.56 Å) Ir–As bond lengths. Sb2- is bonded to three equivalent Ir5+ and one As3- atom to form SbAsIr3 tetrahedra that share corners with three equivalent IrSb3As3 octahedra, corners with four equivalent SbAsIr3 tetrahedra, corners with nine equivalent AsSbIr3 tetrahedra, and an edgeedge with one SbAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 71–82°. The Sb–As bond length is 2.69 Å. As3- is bonded to three equivalent Ir5+ and one Sb2- atom to form distorted AsSbIr3 tetrahedra that share corners with three equivalent IrSb3As3 octahedra, corners with four equivalent AsSbIr3 tetrahedra, corners with nine equivalent SbAsIr3 tetrahedra, and an edgeedge with one AsSbIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°.
DOI: 10.17188/1651430
title: Materials Data on Er3MnB7 by Materials Project

description: Er3MnB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Er–B bond distances ranging from 2.60–2.71 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Er–B bond distances ranging from 2.60–2.66 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Mn–B bond distances ranging from 2.26–2.28 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Er and three B atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Mn, and three B atoms. There is one shorter (1.72 Å) and one longer (1.92 Å) B–B bond length. In the fourth B site, B is bonded in a 8-coordinate geometry to four equivalent Er, two equivalent Mn, and two equivalent B atoms.
DOI: 10.17188/1651431
title: Materials Data on NaSr2Mg by Materials Project

description: NaSr2Mg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaSr2Mg ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Sr atoms. Both Na–Sr bond lengths are 3.72 Å. Sr is bonded in a linear geometry to one Na and one Mg atom. The Sr–Mg bond length is 3.39 Å. Mg is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1651432
title: Materials Data on Hg by Materials Project

description: Hg is alpha Po-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded to six equivalent Hg atoms to form a mixture of edge and corner-sharing HgHg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Hg bond lengths are 3.20 Å.
DOI: 10.17188/1651433
title: Materials Data on BaMg14Ni by Materials Project

description: BaMg14Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ni atoms to form distorted BaMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.31–3.41 Å. Both Ba–Ni bond lengths are 3.14 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ba, four Mg, and one Ni atom. There are two shorter (3.13 Å) and two longer (3.44 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.82 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba, ten Mg, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.47 Å. The Mg–Ni bond length is 3.21 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ni bond length is 3.00 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Ni is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1651434
title: Materials Data on BaSb2 by Materials Project

description: BaSb2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to two equivalent Ba2+ and twelve equivalent Sb1- atoms. Both Ba–Ba bond lengths are 3.61 Å. There are four shorter (3.59 Å) and eight longer (3.97 Å) Ba–Sb bond lengths. Sb1- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.04 Å.
DOI: 10.6084/m9.figshare.14527380
title: Compassionate Responses in the US and Germany

description: American compassionate responses (i.e., sending sympathy cards) focus more on the positive (e.g., comforting memories) and less on the negative (e.g., the pain of someone’s death) than German compassionate responses, partly because of cultural differences in how much people want to avoid feeling negative (“avoided negative affect”; ANA). However, are these culture-specific compassionate responses actually considered more comforting and compassionate within their respective cultural context? We predicted that Americans would find responses that focus on the negative less and those that focus on the positive more comforting and compassionate than Germans do and that ANA would mediate these differences. In Study 1, 152 Americans and 315 Germans reported their ANA and rated how comforting they considered receiving different sympathy cards. As predicted, Americans found sympathy cards that contained negative content less and cards that contained positive content more comforting than Germans did. In Studies 2a and 2b, to examine whether these culture-specific conceptualizations of a comforting response would generalize to how people conceptualize a compassionate face, 118 Americans and 80 Germans selected stimuli that most resembled a compassionate (or happy) face using a reverse correlation task. As predicted, people’s mental representation of a compassionate face contained more happiness/less sadness in an American than German context. In both studies, ANA partially mediated the cultural differences. This research demonstrates that responses that are intended to be compassionate might not be considered equally compassionate and comforting across cultures, which has implications for relief efforts, which are often organized internationally.
DOI: 10.6084/m9.figshare.12854718
title: Coupled Brinkman and Kozeny–Carman model for railway ballast washout using the finite element method

description: This study investigates the use of a nonlinear model based on the penalisation approach to couple fluid flow and porous media flow. The problem is formulated using a unified Brinkman equation on the domain with a nonlinear permeability which is given a function of porosity, which in turn is governed by an advection equation. The permeability is assumed to be governed by the Kozeny–Carman equation which relates the permeability with the average grain size and porosity. The model is solved using an adaptive finite element method in space and the method of characteristics in time. Finally, numerical examples are provided to illustrate the model and discuss possible extensions.
DOI: 10.6084/m9.figshare.12854718.v1
title: Coupled Brinkman and Kozeny–Carman model for railway ballast washout using the finite element method

description: This study investigates the use of a nonlinear model based on the penalisation approach to couple fluid flow and porous media flow. The problem is formulated using a unified Brinkman equation on the domain with a nonlinear permeability which is given a function of porosity, which in turn is governed by an advection equation. The permeability is assumed to be governed by the Kozeny–Carman equation which relates the permeability with the average grain size and porosity. The model is solved using an adaptive finite element method in space and the method of characteristics in time. Finally, numerical examples are provided to illustrate the model and discuss possible extensions.
DOI: 10.6084/m9.figshare.13554149
title: A preliminary assessment of machine learning algorithms for predicting CFD-simulated wind flow patterns over idealised foredunes

description: Foredunes play an important role in protecting coastal communities and their assets. The use of Computational Fluid Dynamics (CFD) to simulate wind flow over foredunes has great potential because it can enable three-dimensional visualisations of the flow field, critical to predicting sediment pathways. Generalised conceptual models of foredune evolution and maintenance can then be built and revised over time as more evidence from the field becomes available. Obtaining field data is, however, time consuming, costly, and weather dependent. CFD is ideally suited to explore what happens when wind transitions across the beach and encounters the stoss face of the foredune. A simple dune shape is used in CFD simulations to tease out the influence of various dune parameters under varying wind conditions. However, it is computationally expensive to run CFD simulations for all combinations of parameters. Representative data were used to train machine learning algorithms, and the results were compared to predicted CFD simulations. The machine learning algorithms were able to identify the cases when recirculation vortices were present and to some extent their relative scales and locations, allowing the exploration and identification of key parameters related to wind flow and dune geomorphology that are associated with turbulent flow structures.