cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270505
title: Materials Data on Na3Nd(BO3)2 by Materials Project

description: Na3Nd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent NdO8 hexagonal bipyramids, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Nd3+, and one B3+ atom.
DOI: 10.17188/1270506
title: Materials Data on HgTe2C2(NF8)2 by Materials Project

description: HgC2Te2(NF8)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HgC2Te2(NF8)2 clusters. Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.07 Å. C4+ is bonded to one N3- and three F1- atoms to form CNF3 tetrahedra that share a cornercorner with one TeNF5 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.41 Å. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. N3- is bonded in a distorted trigonal planar geometry to one Hg2+, one C4+, and one Te6+ atom. The N–Te bond length is 1.98 Å. Te6+ is bonded to one N3- and five F1- atoms to form TeNF5 octahedra that share a cornercorner with one CNF3 tetrahedra. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1270507
title: Materials Data on ZnAgPS4 by Materials Project

description: AgZnPS4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1270509
title: Materials Data on PtS (SG:131) 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: 10.17188/1270510
title: Materials Data on Rb2LiVS4 by Materials Project

description: Rb2LiVS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.83 Å. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share edges with two equivalent VS4 tetrahedra. All Li–S bond lengths are 2.43 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with two equivalent LiS4 tetrahedra. All V–S bond lengths are 2.16 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Li1+, and one V5+ atom.
DOI: 10.17632/5kjj57f5dm.1
title: Supplementary file.

description: Figure 1 shows the Kaplan–Meier curves for disease-free survival (A) and distant metastasis-free survival (B) in accordance with the site of local recurrence after NSM and immediate breast reconstruction. Among the patient cohort, there were 52 cases of nipple-areola complex recurrence, 41 cases of skin/subcutaneous recurrence, and 24 cases of chest wall recurrence. The relevant raw data are provided in the supplementary file.
DOI: 10.17188/1270511
title: Materials Data on Na2FeNiF7 (SG:74) 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: 10.17632/y6y85b5pty.1
title: Preterm Birth and the Development of Visual Attention during the First Two Years of Life: A Systematic Review and Meta-analysis (eTable 2)

description: Supplemental table (eTable 2) for the study: "Preterm Birth and the Development of Visual Attention during the First Two Years of Life: A Systematic Review and Meta-analysis". Accepted for publication in JAMA Networks Open.
DOI: 10.17188/1270512
title: Materials Data on HgS (SG:152) 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: 10.17188/1270513
title: Materials Data on KHoBeF6 by Materials Project

description: KBeHoF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.25 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.25–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Ho3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FK2Ho2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Ho3+ atom.
DOI: 10.17188/1270514
title: Materials Data on K3Nb3(BO6)2 by Materials Project

description: K3Nb3B2O12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.25 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17632/fzwzdhwbsv.1
title: Effect of Kaltenborn lumbar mobilization with and without Piriformis stretching on chronic mechanical low back pain.

description: This data is of 30 patients suffering from chronic mechanical low back pain. I have divided the patients into two groups of 15 i-e, treatment and control group. Treatment group received Kaltenborn Mobilization and Piriformis Stretching whereas control group received only Kaltenborn mobilization. The tools were ODI and SF 36 and NPRS, but here the ODI data is shared for trial.
DOI: 10.17188/1270515
title: Materials Data on Cs3Yb(SO4)3 by Materials Project

description: Cs3Yb(SO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.74 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Yb–O bond lengths are 2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Yb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Yb3+, and one S6+ atom.
DOI: 10.17188/1270516
title: Materials Data on KNdPdO3 by Materials Project

description: KNdPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.
DOI: 10.17188/1270517
title: Materials Data on Eu2B5BrO9 by Materials Project

description: Eu2B5O9Br crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.57–3.07 Å. There are one shorter (3.04 Å) and one longer (3.10 Å) Eu–Br bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.55–3.12 Å. There are one shorter (3.03 Å) and one longer (3.13 Å) Eu–Br bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Eu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Eu2+ and two B3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Eu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Eu2+ atoms.
DOI: 10.17188/1270518
title: Materials Data on MoF6 by Materials Project

description: MoF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mo–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1270519
title: Materials Data on NiPtF6 by Materials Project

description: PtNiF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Pt–F bond lengths are 1.97 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ni–F bond lengths are 2.02 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Pt4+ and one Ni2+ atom.
DOI: 10.17188/1270521
title: Materials Data on KIO3 by Materials Project

description: KIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All K–O bond lengths are 2.97 Å. O2- is bonded to four equivalent K1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.10 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1270522
title: Materials Data on SNClO by Materials Project

description: NSOCl is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. There are two 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 single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.
DOI: 10.17188/1270523
title: Materials Data on PH10C3N2O4F by Materials Project

description: C3PN2H10O4F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3PN2H10O4F clusters. there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.31 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.60 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.