cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759193
title: Materials Data on ErAlB14 by Materials Project

description: ErAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Er–B bond distances ranging from 2.54–2.85 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 2.11–2.43 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Er3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Er3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.21 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 (1.76 Å) and two longer (1.85 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 Er3+ 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 Er3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.
DOI: 10.17188/1759194
title: Materials Data on MgMn5N4 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: 10.17188/1759195
title: Materials Data on Sr4Mg3Al5 by Materials Project

description: Sr4Mg3Al5 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr, three equivalent Mg, and nine Al atoms. There are one shorter (3.55 Å) and three longer (3.68 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 3.66 Å. There are six shorter (3.51 Å) and three longer (3.52 Å) Sr–Al bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, six equivalent Mg, and six Al atoms. All Sr–Mg bond lengths are 3.65 Å. There are three shorter (3.41 Å) and three longer (3.57 Å) Sr–Al bond lengths. Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent MgSr6Mg4Al2 cuboctahedra, corners with fourteen AlSr6Al6 cuboctahedra, edges with two equivalent MgSr6Mg4Al2 cuboctahedra, edges with four equivalent AlSr6Al6 cuboctahedra, faces with eight equivalent MgSr6Mg4Al2 cuboctahedra, and faces with ten AlSr6Mg3Al3 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. Both Mg–Al bond lengths are 3.29 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sr, three equivalent Mg, and three equivalent Al atoms to form AlSr6Mg3Al3 cuboctahedra that share corners with six equivalent MgSr6Mg4Al2 cuboctahedra, corners with nine AlSr6Mg3Al3 cuboctahedra, edges with six equivalent AlSr6Mg3Al3 cuboctahedra, faces with nine equivalent MgSr6Mg4Al2 cuboctahedra, and faces with ten AlSr6Mg3Al3 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the second Al site, Al is bonded to six Sr and six Al atoms to form distorted AlSr6Al6 cuboctahedra that share corners with eight AlSr6Al6 cuboctahedra, corners with ten equivalent MgSr6Mg4Al2 cuboctahedra, edges with two equivalent AlSr6Al6 cuboctahedra, edges with four equivalent MgSr6Mg4Al2 cuboctahedra, faces with four equivalent MgSr6Mg4Al2 cuboctahedra, and faces with fourteen AlSr6Mg3Al3 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.05 Å) Al–Al bond lengths.
DOI: 10.17188/1759196
title: Materials Data on Eu(In2Ag)4 by Materials Project

description: EuAg4In8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Ag and twelve In atoms. All Eu–Ag bond lengths are 4.07 Å. There are four shorter (3.69 Å) and eight longer (3.84 Å) Eu–In bond lengths. Ag is bonded in a 12-coordinate geometry to two equivalent Eu, two equivalent Ag, and eight In atoms. Both Ag–Ag bond lengths are 3.11 Å. There are four shorter (3.11 Å) and four longer (3.25 Å) Ag–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Eu, four equivalent Ag, and five In atoms. There are a spread of In–In bond distances ranging from 3.25–3.47 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Eu, four equivalent Ag, and six In atoms. Both In–In bond lengths are 3.19 Å.
DOI: 10.17188/1759197
title: Materials Data on SmRh3 by Materials Project

description: SmRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Sm–Rh bond distances ranging from 3.05–3.35 Å. In the second Sm site, Sm is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.07 Å) and twelve longer (3.43 Å) Sm–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Sm and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhSm5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–2.72 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Sm and six equivalent Rh atoms to form RhSm6Rh6 cuboctahedra that share corners with twelve equivalent RhSm5Rh7 cuboctahedra, edges with six equivalent RhSm6Rh6 cuboctahedra, and faces with eighteen equivalent RhSm5Rh7 cuboctahedra.
DOI: 10.5523/bris.2n9e04k9mlpck2oy6mqp62bvs4
title: Timing and Synchronisation for High-Loss Free-Space Quantum Communication with Hybrid de Bruijn Code

description: These data are measured and simulated from the experimental setup described in the publication: "Timing and Synchronisation for High-Loss Free-Space Quantum Communication with Hybrid de Bruijn Code"
DOI: 10.17188/1759198
title: Materials Data on Fe2GeO4 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: 10.17188/1759199
title: Materials Data on LiFePO4 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: 10.17188/1759200
title: Materials Data on BaZnO3 by Materials Project

description: BaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.91 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Zn atoms.
DOI: 10.17188/1759201
title: Materials Data on Na5MnHO4 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: 10.17188/1759202
title: Materials Data on LuAgGe by Materials Project

description: LuAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.14 Å) and four longer (3.30 Å) Lu–Ag bond lengths. There are one shorter (2.94 Å) and four longer (2.98 Å) Lu–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Lu, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.13 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ag atoms.
DOI: 10.17188/1759203
title: Materials Data on LiCrPO4 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: 10.17188/1759204
title: Materials Data on Li3Ni(PO4)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: 10.17188/1759205
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.18 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.02 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.44 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are two shorter (2.34 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a distorted hexagonal planar geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.54 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms.
DOI: 10.17188/1759206
title: Materials Data on Na3YC2(O3F)2 by Materials Project

description: Na3Y(CO3)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. There are one shorter (2.37 Å) and one longer (2.44 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. There are one shorter (2.27 Å) and one longer (2.36 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.62 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Y–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra.
DOI: 10.17188/1759207
title: Materials Data on Li2VF6 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: 10.17188/1759208
title: Materials Data on K5BaTaP4 by Materials Project

description: K5BaTaP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of K–P bond distances ranging from 3.36–3.59 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six P3- atoms. There are a spread of K–P bond distances ranging from 3.36–3.71 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.28–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.23–3.44 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.28–3.42 Å. Ba2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.47 Å. Ta5+ is bonded in a tetrahedral geometry to four P3- atoms. There are a spread of Ta–P bond distances ranging from 2.41–2.43 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Ta5+ atom. In the second P3- site, P3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Ta5+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to five K1+, two equivalent Ba2+, and one Ta5+ atom. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Ta5+ atom.
DOI: 10.17188/1759209
title: Materials Data on Nb2Co4O9 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: 10.17188/1759210
title: Materials Data on Fe2SiO4 by Materials Project

description: Fe2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent SiO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are two shorter (2.05 Å) and four longer (2.45 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share edges with four equivalent SiO6 octahedra and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.11 Å) Fe–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There is two shorter (1.79 Å) and four longer (1.88 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Fe2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1759211
title: Materials Data on Y6CoBr10 by Materials Project

description: Y6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing YCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Co bond length is 2.56 Å. There are a spread of Y–Br bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing YCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Co bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.09 Å. In the third Y site, Y is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing YCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Y–Co bond length is 2.68 Å. There are a spread of Y–Br bond distances ranging from 2.80–3.08 Å. Co is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Y atoms. In the fourth Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Y atoms.
DOI: 10.17188/1759212
title: Materials Data on LiMn(SiO3)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: 10.17188/1759213
title: Materials Data on SrZnCo(PO4)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: 10.17188/1759214
title: Materials Data on LaCoC2 by Materials Project

description: LaCoC2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight C+2.50- atoms. There are a spread of La–C bond distances ranging from 2.76–2.81 Å. Co2+ is bonded in a 4-coordinate geometry to four C+2.50- atoms. There is one shorter (1.95 Å) and three longer (2.02 Å) Co–C bond length. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.37 Å. In the second C+2.50- site, C+2.50- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Co2+, and one C+2.50- atom.
DOI: 10.17188/1759215
title: Materials Data on LiNi6O7 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: 10.17188/1759216
title: Materials Data on Ca(FeO2)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