cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680810
title: Materials Data on YSi3 by Materials Project

description: YSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Y–Si bond distances ranging from 3.01–3.27 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (2.98 Å) and eight longer (3.03 Å) Y–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.48 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.43 Å) and two longer (2.69 Å) Si–Si bond lengths.
DOI: 10.17188/1680811
title: Materials Data on NbCr3(CuS4)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: 10.17188/1680812
title: Materials Data on Ca3B3N5 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: 10.17188/1680813
title: Materials Data on KRb2InF6 by Materials Project

description: Rb2KInF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.27 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of K–F bond distances ranging from 2.61–2.63 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. All In–F bond lengths are 2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one In3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one In3+ atom.
DOI: 10.17188/1680815
title: Materials Data on TiCrTc2 by Materials Project

description: TiCrTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ti–Tc bond lengths are 2.63 Å. Cr2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Cr–Tc bond lengths are 2.63 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ti4+ and four equivalent Cr2+ atoms.
DOI: 10.17188/1680816
title: Materials Data on V2SN2 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: 10.17188/1680817
title: Materials Data on SrTl2Pd by Materials Project

description: SrPdTl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent Tl atoms. There are one shorter (3.16 Å) and two longer (3.31 Å) Sr–Pd bond lengths. There are a spread of Sr–Tl bond distances ranging from 3.53–3.69 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.94 Å. Tl is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Pd atoms.
DOI: 10.17188/1680818
title: Materials Data on Cs2LaAuCl6 by Materials Project

description: Cs2LaAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LaCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.78 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one La3+, and one Au1+ atom.
DOI: 10.17188/1680819
title: Materials Data on Na2LiFe(Si2O5)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5281/zenodo.3551650
title: Raw diffraction images of hollow-forming cypovirus polyhedra mutant crystals (H3L2 deletion)

description: Crystal structure of cypovirus polyhedra mutant (H3L2 deletion) to form hollow inside (PDB code: 6LEE). Small-wedge (5° or 10°/each) datasets were collected from loop-harvested microcrystals using EIGER X 9M detector at a wavelength of 1 Å using a microbeam on BL32XU, SPring-8. All diffraction images were processed using XDS through KAMO pipeline, and merged using XSCALE with kamo.multi_merge. The crystals belong to space group I23 with a=103.8 Å. Finally 45 datasets were merged at 1.95 Å resolution in the published result.
DOI: 10.17188/1680821
title: Materials Data on NaV2(PO7)2 by Materials Project

description: NaV2(PO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.61–2.88 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.59–2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na and one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one V, and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom.
DOI: 10.5281/zenodo.4456817
title: Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques

description: Raw diffraction images for the study:- Gillis, R.B., Solomon, H.V., Govada, L. <em>et al.</em> Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques. <em>Sci Rep</em> <strong>11, </strong>1737 (2021). https://doi.org/10.1038/s41598-021-81251-2 PDB code 6GV0.
description: The funding agency was the Independent Diabetes Trust (unfortunately not in the Zenodo list of funding agencies below).
description: {"references": ["Gillis, R.B., Solomon, H.V., Govada, L. et al. Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques. Sci Rep 11, 1737 (2021). https://doi.org/10.1038/s41598-021-81251-2"]}
DOI: 10.5281/zenodo.3551649
title: Raw diffraction images of hollow-forming cypovirus polyhedra mutant crystals (H3L2 deletion)

description: Crystal structure of cypovirus polyhedra mutant (H3L2 deletion) to form hollow inside (PDB code: 6LEE). Small-wedge (5° or 10°/each) datasets were collected from loop-harvested microcrystals using EIGER X 9M detector at a wavelength of 1 Å using a microbeam on BL32XU, SPring-8. All diffraction images were processed using XDS through KAMO pipeline, and merged using XSCALE with kamo.multi_merge. The crystals belong to space group I23 with a=103.8 Å. Finally 45 datasets were merged at 1.95 Å resolution in the published result.
DOI: 10.17188/1680822
title: Materials Data on Ga2TcPd by Materials Project

description: TcPdGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcPdGa2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Ga atoms. Both Tc–Ga bond lengths are 2.43 Å. Pd is bonded in a linear geometry to two equivalent Ga atoms. Both Pd–Ga bond lengths are 2.42 Å. Ga is bonded in a linear geometry to one Tc and one Pd atom.
DOI: 10.17188/1680823
title: Materials Data on K2SnS3 by Materials Project

description: K2SnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, corners with five equivalent SnS4 tetrahedra, edges with three equivalent KS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–S bond distances ranging from 3.33–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.81 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with five equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–88°. There are a spread of Sn–S bond distances ranging from 2.36–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SK5Sn octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the second S2- site, S2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SK5Sn octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and two equivalent Sn4+ atoms.
DOI: 10.5281/zenodo.4456816
title: Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques

description: Raw diffraction images for the study:- Gillis, R.B., Solomon, H.V., Govada, L. <em>et al.</em> Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques. <em>Sci Rep</em> <strong>11, </strong>1737 (2021). https://doi.org/10.1038/s41598-021-81251-2 PDB code 6GV0.
description: The funding agency was the Independent Diabetes Trust (unfortunately not in the Zenodo list of funding agencies below).
description: {"references": ["Gillis, R.B., Solomon, H.V., Govada, L. et al. Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques. Sci Rep 11, 1737 (2021). https://doi.org/10.1038/s41598-021-81251-2"]}
DOI: 10.17188/1680824
title: Materials Data on SbN 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: 10.17188/1680825
title: Materials Data on TbCu(MoO4)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: 10.17188/1680826
title: Materials Data on Dy6N8O33 by Materials Project

description: Dy6N8O33 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Dy6N8O33 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.57 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.23–3.18 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.55 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the seventh O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the twelfth O site, O is bonded in an octahedral geometry to six Dy atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Dy and one N atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the fifteenth O site, O is bonded in a single-bond geometry to one N atom. In the sixteenth O site, O is bonded in a water-like geometry to one Dy and one N atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom.
DOI: 10.17188/1680827
title: Materials Data on NbH by Materials Project

description: NbH is Halite, Rock Salt-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to six equivalent H atoms to form a mixture of corner and edge-sharing NbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.27 Å) Nb–H bond lengths. H is bonded to six equivalent Nb atoms to form a mixture of corner and edge-sharing HNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680828
title: Materials Data on YbAlB14 by Materials Project

description: YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Yb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.84 Å.
DOI: 10.17188/1680829
title: Materials Data on LiDy2In by Materials Project

description: LiDy2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.23 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Dy–In bond lengths are 3.23 Å. In is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1680830
title: Materials Data on TeP2C6(NCl)2 by Materials Project

description: C6P2Te(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2Te(NCl)2 clusters. there are six inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–C bond length. In the second C site, C is bonded in an L-shaped geometry to one C and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.90 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C atom. The C–C bond length is 1.35 Å. In the fourth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the fifth C site, C is bonded in a distorted single-bond geometry to one C, one P5+, and one Cl1- atom. The C–P bond length is 1.88 Å. The C–Cl bond length is 1.71 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to one C and one P5+ atom. The C–P bond length is 2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to one C and one N3- atom. The P–N bond length is 1.57 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to two C and one N3- atom. The P–N bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.97 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.92 Å. Te2- is bonded in a 3-coordinate geometry to two N3- and one Cl1- atom. The Te–Cl bond length is 2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.
DOI: 10.17188/1680831
title: Materials Data on Ho2GaRu by Materials Project

description: Ho2RuGa is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to four equivalent Ru and four equivalent Ga atoms. All Ho–Ru bond lengths are 2.94 Å. All Ho–Ga bond lengths are 3.11 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1680832
title: Materials Data on Li2MnF4 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