cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727877
title: Materials Data on V2As3N2O17 by Materials Project

description: V2As3O13N2(O2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrogen peroxide molecules, and two V2As3O13 clusters. In each V2As3O13 cluster, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.43 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.97 Å. In the second As5+ site, As5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.63–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one O2- atom.
DOI: 10.17188/1727878
title: Materials Data on MgAl3 by Materials Project

description: Al3Mg is alpha bismuth trifluoride 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 fourteen Al atoms. There are eight shorter (2.86 Å) and six longer (3.30 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms.
DOI: 10.17188/1727880
title: Materials Data on NaCoO2 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: 10.17188/1727881
title: Materials Data on HfGeRh by Materials Project

description: HfRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Hf–Rh bond distances ranging from 2.98–3.08 Å. There are a spread of Hf–Ge bond distances ranging from 2.81–2.85 Å. Rh is bonded in a 12-coordinate geometry to six equivalent Hf and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.55 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Rh atoms.
DOI: 10.17188/1727882
title: Materials Data on FeCoS2 by Materials Project

description: CoFeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent CoS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.30 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent CoS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Co–S bond lengths are 2.33 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Co2+ atoms.
DOI: 10.17188/1727884
title: Materials Data on CaFe(GeO3)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: 10.17188/1727885
title: Materials Data on KOsN2 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: 10.17188/1727887
title: Materials Data on Cs3Ge by Materials Project

description: Cs3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3Ge ribbons oriented in the (0, 0, 1) direction. Cs is bonded in a water-like geometry to two equivalent Ge atoms. Both Cs–Ge bond lengths are 3.88 Å. Ge is bonded in a 6-coordinate geometry to six equivalent Cs atoms.
DOI: 10.17188/1727888
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.61 Å) and four longer (3.16 Å) Mg–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.13 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Y3+ atoms.
DOI: 10.6084/m9.figshare.12989015
title: Data set of diagnostic pathways, Delays and patient cost for TB patients in Ballabgarh block (North India)

description: Data regarding the patients visits, delays and patients' cost
DOI: 10.17188/1727889
title: Materials Data on LuMg2Ti3S8 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: 10.6084/m9.figshare.12989015.v3
title: Data set of diagnostic pathways, Delays and patient cost for TB patients in Ballabgarh block (North India)

description: Data regarding the patients visits, delays and patients' cost
DOI: 10.17188/1727890
title: Materials Data on MnTl2P4(HO2)8 by Materials Project

description: MnTl2P4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.23 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.35 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 a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two equivalent Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1727892
title: Materials Data on KNbWO6 by Materials Project

description: KNbWO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one W6+ atom.
DOI: 10.17188/1727893
title: Materials Data on In2AgS3Br by Materials Project

description: AgIn2S3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent S2- and one Br1- atom to form distorted AgS3Br trigonal pyramids that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 42–68°. All Ag–S bond lengths are 2.52 Å. The Ag–Br bond length is 3.00 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent AgS3Br trigonal pyramids and edges with six equivalent InS4Br2 octahedra. All In–S bond lengths are 2.69 Å. In the second In3+ site, In3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form InS4Br2 octahedra that share corners with six equivalent AgS3Br trigonal pyramids and edges with six InS6 octahedra. All In–S bond lengths are 2.61 Å. Both In–Br bond lengths are 2.91 Å. S2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SIn3Ag tetrahedra. Br1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.
DOI: 10.17188/1727894
title: Materials Data on Li7V3P8O29 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: 10.17188/1727895
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ti atoms to form a mixture of distorted edge and face-sharing MgMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ti bond distances ranging from 2.95–3.19 Å. Ti is bonded in a 12-coordinate geometry to five equivalent Mg and six equivalent Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.81–2.97 Å.
DOI: 10.17188/1727896
title: Materials Data on K2H4Pd(N2O5)2 by Materials Project

description: K2PdH4(N2O5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one K2PdH4(N2O5)2 ribbon oriented in the (1, 0, 0) direction. K1+ is bonded in a 2-coordinate geometry to one H1+ and two O2- atoms. The K–H bond length is 1.94 Å. There are one shorter (1.99 Å) and one longer (3.08 Å) K–O bond lengths. Pd2+ is bonded in a linear geometry to two equivalent N3+ atoms. Both Pd–N bond lengths are 1.46 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.42–2.10 Å. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to one Pd2+ and two O2- atoms. There is one shorter (1.86 Å) and one longer (1.94 Å) N–O bond length. There are two 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 1.63 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two N3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms.
DOI: 10.17188/1727897
title: Materials Data on LuMgMoS4 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: 10.17188/1727898
title: Materials Data on Al(WO2)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: 10.17188/1727899
title: Materials Data on TbSbO4 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: 10.17188/1727900
title: Materials Data on V3(O2F)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: 10.17188/1727901
title: Materials Data on LiMn2Cu(RuO4)2 by Materials Project

description: LiMn2Cu(RuO4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent RuO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.26 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.99–2.08 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Ru5+, and one Cu1+ atom to form distorted OMnCuRu2 trigonal pyramids that share corners with six OLiMn2Ru tetrahedra, a cornercorner with one OMnCuRu2 trigonal pyramid, edges with two equivalent OMn2CuRu tetrahedra, and an edgeedge with one OMnCuRu2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mn2+, one Ru5+, and one Cu1+ atom to form distorted OMn2CuRu tetrahedra that share corners with six OLiMn2Ru tetrahedra, corners with two equivalent OMnCuRu2 trigonal pyramids, an edgeedge with one OMn2CuRu tetrahedra, and edges with two equivalent OMnCuRu2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Ru5+ atom to form distorted OLiMn2Ru tetrahedra that share corners with six OLiMn2Ru tetrahedra, corners with four equivalent OMnCuRu2 trigonal pyramids, and an edgeedge with one OLiMn2Ru tetrahedra.
DOI: 10.17188/1727902
title: Materials Data on MnZnH22C5N10(Cl2O3)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: 10.6084/m9.figshare.13622180
title: Dynamic laser pulse transmitted energy variation: direct irradiation, passing through 24 well plate and different depth blood layers (0-5mm)

description: Direct output energy and transmitted energy which measured by energy detector ( QE25SP-H-MT-D0 , Gentec Electro-Optics, Inc, Canada) after passing through transparent 24 well plates and different depth blood layers (0-5mm) by Nd:YAG laser (LightWalker device; Fotona, Ljubljana, Slovenia) with clinical recommending hemangioma removal parameter (5W,100Hz,7s) . This dataset can be utilized for researching of laser blood interacting during photothermolysis. Data files' name of transmitted energy composed by description of blood layer depth and recording time.
DOI: 10.6084/m9.figshare.13622180.v1
title: Dynamic laser pulse transmitted energy variation: direct irradiation, passing through 24 well plate and different depth blood layers (0-5mm)

description: Direct output energy and transmitted energy which measured by energy detector ( QE25SP-H-MT-D0 , Gentec Electro-Optics, Inc, Canada) after passing through transparent 24 well plates and different depth blood layers (0-5mm) by Nd:YAG laser (LightWalker device; Fotona, Ljubljana, Slovenia) with clinical recommending hemangioma removal parameter (5W,100Hz,7s) . This dataset can be utilized for researching of laser blood interacting during photothermolysis. Data files' name of transmitted energy composed by description of blood layer depth and recording time.
DOI: 10.17188/1727903
title: Materials Data on Na5Ag(TeO14)2 by Materials Project

description: Na5Ag(TeO14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted edge-sharing NaO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.44–2.79 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.98 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 trigonal bipyramids that share a cornercorner with one TeO5 square pyramid and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. Ag is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.18 Å) and two longer (2.50 Å) Ag–O bond lengths. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one NaO6 trigonal bipyramid. There are a spread of Te–O bond distances ranging from 1.88–2.61 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Te, and one O atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ag, and one Te atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Ag, one Te, and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.30 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to three equivalent Na atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom.