cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679302
title: Materials Data on Cs5Ga3Se7 by Materials Project

description: Cs5Ga3Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.52–4.17 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–3.69 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.54 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to six Cs1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SeCs6Ga pentagonal bipyramids.
DOI: 10.5281/zenodo.4480440
title: Kinesin-1 activity recorded in living cells with a precipitating dye_FIB-SEM_data_2_part2

description: Kinesin-1 activity recorded in living cells with a precipitating dye_FIB-SEM_data_2_part2
DOI: 10.17188/1679303
title: Materials Data on Y5Ir2 by Materials Project

description: Y5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.76–3.34 Å. In the second Y site, Y is bonded to four equivalent Ir atoms to form distorted edge-sharing YIr4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.96 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.87–3.04 Å. Ir is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.5281/zenodo.4480439
title: Kinesin-1 activity recorded in living cells with a precipitating dye_FIB-SEM_data_2_part2

description: Kinesin-1 activity recorded in living cells with a precipitating dye_FIB-SEM_data_2_part2
DOI: 10.17188/1679304
title: Materials Data on La4S4Cl2O by Materials Project

description: La4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. The La–O bond length is 2.47 Å. Both La–Cl bond lengths are 3.35 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.83–3.20 Å. The La–O bond length is 2.35 Å. Both La–Cl bond lengths are 2.94 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.86–3.39 Å. The La–O bond length is 2.40 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. O2- is bonded in a tetrahedral geometry to four La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1679305
title: Materials Data on Tm6Nb4Al43 by Materials Project

description: Tm6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Nb, and fifteen Al atoms. The Tm–Tm bond length is 3.46 Å. The Tm–Nb bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tm and ten Al atoms to form distorted NbTm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent NbTm2Al10 cuboctahedra.
DOI: 10.17188/1679307
title: Materials Data on Co(SbO3)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: 10.17188/1679308
title: Materials Data on Cs2KMoCl6 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: 10.17188/1679309
title: Materials Data on Tb2Re3Si5 by Materials Project

description: Tb2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.85–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, corner, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.48 Å) and two longer (2.54 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.79 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Tb3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.75 Å.
DOI: 10.17188/1679310
title: Materials Data on Ca4YB3O10 by Materials Project

description: YCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–79°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one B3+ atom to form distorted corner-sharing OCa2YB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.
DOI: 10.17188/1679311
title: Materials Data on Cs2Hg(BSe)9 by Materials Project

description: Cs2Hg(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.21 Å. Hg1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.60–3.40 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.99 Å. In the eighth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) B–Se bond length. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two B+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Cs1+, one Hg1+, and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Cs1+, one Hg1+, and one B+1.67+ atom. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Hg1+, and one B+1.67+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Hg1+, and one B+1.67+ atom.
DOI: 10.17188/1679312
title: Materials Data on Na5SrNbP4 by Materials Project

description: Na5SrNbP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share a cornercorner with one NbP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, edges with two equivalent NbP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Na–P bond distances ranging from 3.06–3.31 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.02–3.29 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with five equivalent NaP5 square pyramids, corners with two equivalent NbP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one NbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.87–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with one NaP5 square pyramid, corners with two equivalent NbP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and an edgeedge with one NbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.88–3.07 Å. In the fifth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with one NaP5 square pyramid, corners with two equivalent NbP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and an edgeedge with one NbP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.92–3.10 Å. Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.02–3.56 Å. Nb5+ is bonded to four P3- atoms to form NbP4 tetrahedra that share a cornercorner with one NaP5 square pyramid, corners with six NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Nb–P bond distances ranging from 2.39–2.43 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Na1+, two equivalent Sr2+, and one Nb5+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Nb5+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Nb5+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Nb5+ atom.
DOI: 10.17188/1679313
title: Materials Data on Mn3V2Co3O16 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: 10.17188/1679314
title: Materials Data on Rb2Ti(WO4)3 by Materials Project

description: Rb2Ti(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.46 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms.
DOI: 10.17188/1679315
title: Materials Data on Ag2S by Materials Project

description: Ag2S is Cotunnite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.73 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.64–2.82 Å. S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.
DOI: 10.17188/1679316
title: Materials Data on LiTiPd2 by Materials Project

description: LiTiPd2 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 Pd atoms. All Li–Pd bond lengths are 2.67 Å. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Ti–Pd bond lengths are 2.67 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ti atoms.
DOI: 10.17188/1679317
title: Materials Data on YbGdZn2 by Materials Project

description: YbGdZn2 is Heusler structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.01–3.07 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.01–3.07 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Gd atoms.
DOI: 10.17188/1679318
title: Materials Data on Rb2NaMoI6 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