cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679521
title: Materials Data on PrYFe4 by Materials Project

description: PrYFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Pr–Y bond lengths are 3.21 Å. All Pr–Fe bond lengths are 3.07 Å. Y is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.07 Å. Fe is bonded to three equivalent Pr, three equivalent Y, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Y3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å.
DOI: 10.17188/1679522
title: Materials Data on K3Co by Materials Project

description: K3Co is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent K and four equivalent Co atoms. All K–K bond lengths are 3.98 Å. All K–Co bond lengths are 3.98 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing KK8Co4 cuboctahedra. All K–Co bond lengths are 4.18 Å. Co is bonded in a distorted body-centered cubic geometry to twelve K atoms.
DOI: 10.17188/1679525
title: Materials Data on Li3Ti3Fe(PO4)6 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: 10.17188/1679526
title: Materials Data on NiH8(NO5)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: 10.17188/1679527
title: Materials Data on ScTi(NiSn)2 by Materials Project

description: ScTi(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.04 Å) and three longer (3.06 Å) Sc–Sn bond lengths. Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.98 Å) and three longer (3.01 Å) Ti–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.76 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.
DOI: 10.17188/1679528
title: Materials Data on Y2ZnPd by Materials Project

description: Y2PdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdZn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Zn atom. The Y–Pd bond length is 2.55 Å. The Y–Zn bond length is 2.81 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1679529
title: Materials Data on Rb5FeO4 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: 10.17188/1679530
title: Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project

description: Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.84–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are a spread of Sr–Se bond distances ranging from 3.28–3.40 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Fe–Se bond lengths are 2.63 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.71 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Fe+2.60+, and three Ag1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms.
DOI: 10.17188/1679531
title: Materials Data on SrCeAlO4 by Materials Project

description: SrCeAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.68 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.67 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Al3+ atoms to form distorted OSr2Ce2Al2 octahedra that share corners with fourteen OSrCe4Al octahedra, edges with two equivalent OSr2Ce2Al2 octahedra, and faces with eight OSrCe4Al octahedra. The corner-sharing octahedra tilt angles range from 6–55°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ce3+, and one Al3+ atom to form distorted OSrCe4Al octahedra that share corners with seventeen OSrCe4Al octahedra, edges with eight OSrCe4Al octahedra, and faces with four equivalent OSr2Ce2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ce3+, and one Al3+ atom to form distorted OSr4CeAl octahedra that share corners with seventeen OSrCe4Al octahedra, edges with eight OSrCe4Al octahedra, and faces with four equivalent OSr2Ce2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1679532
title: Materials Data on Mn3(OF2)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: 10.17188/1679535
title: Materials Data on VO2F 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: 10.17188/1679536
title: Materials Data on Na3Ga by Materials Project

description: Na3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Na–Ga bond lengths are 3.42 Å. Ga is bonded to twelve equivalent Na atoms to form a mixture of face and corner-sharing GaNa12 cuboctahedra.
DOI: 10.5281/zenodo.4179316
title: CellMAPtracer-FUCCI-2channels TIFF files

description: These are accompanying files to the CellMAPtracer software and manuscript (under review).
DOI: 10.17188/1679537
title: Materials Data on KRb3 by Materials Project

description: Rb3K is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent K atoms to form RbK4Rb8 cuboctahedra that share corners with twelve equivalent RbK4Rb8 cuboctahedra, edges with eight equivalent KRb12 cuboctahedra, edges with sixteen equivalent RbK4Rb8 cuboctahedra, faces with four equivalent KRb12 cuboctahedra, and faces with fourteen equivalent RbK4Rb8 cuboctahedra. All Rb–Rb bond lengths are 4.96 Å. All Rb–K bond lengths are 4.96 Å. K is bonded to twelve equivalent Rb atoms to form KRb12 cuboctahedra that share corners with twelve equivalent KRb12 cuboctahedra, edges with twenty-four equivalent RbK4Rb8 cuboctahedra, faces with six equivalent KRb12 cuboctahedra, and faces with twelve equivalent RbK4Rb8 cuboctahedra.
DOI: 10.5281/zenodo.4179315
title: CellMAPtracer-FUCCI-2channels TIFF files

description: These are accompanying files to the CellMAPtracer software and manuscript (under review).
DOI: 10.17188/1679538
title: Materials Data on Ce(BC)2 by Materials Project

description: CeB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Ce–C bond lengths are 2.77 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.61 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Ce4+, two equivalent B, and one C2- atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1679539
title: Materials Data on Cs2KTaCl6 by Materials Project

description: Cs2KTaCl6 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 KCl6 octahedra, and faces with four equivalent TaCl6 octahedra. All Cs–Cl bond lengths are 3.91 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Ta3+ is bonded to six equivalent Cl1- atoms to form TaCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ta3+ atom.
DOI: 10.17188/1679540
title: Materials Data on Ba3Np by Materials Project

description: Ba3Np is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Np atoms to form a mixture of distorted edge, face, and corner-sharing BaBa4Np4 tetrahedra. All Ba–Ba bond lengths are 4.17 Å. All Ba–Np bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms. Np is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1679541
title: Materials Data on Sm2Ni12P7 by Materials Project

description: Sm2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. All Sm–P bond lengths are 2.91 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. All Sm–P bond lengths are 2.90 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.33 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four SmP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.56 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms.
DOI: 10.17188/1679542
title: Materials Data on MgScVS4 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: 10.17188/1679543
title: Materials Data on Ba2LuSbO6 by Materials Project

description: Ba2LuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 2.98 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.19 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Sb5+ atom.
DOI: 10.17188/1679544
title: Materials Data on KMn2P2HO9 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.4179252
title: PIP-FUCCI

description: These are accompanying files to the CellMAPtracer software (https://doi.org/10.5281/zenodo.3878088) and manuscript (under review). Biosensor described in https://www.tandfonline.com/doi/full/10.1080/15384101.2018.1547001.
DOI: 10.17188/1679545
title: Materials Data on Fe3(CoN)8 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.4179251
title: PIP-FUCCI

description: These are accompanying files to the CellMAPtracer software (https://doi.org/10.5281/zenodo.3878088) and manuscript (under review). Biosensor described in https://www.tandfonline.com/doi/full/10.1080/15384101.2018.1547001.
DOI: 10.17188/1679546
title: Materials Data on Na2FeSiCO7 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: 10.17188/1679547
title: Materials Data on Mg2SiSe4 by Materials Project

description: Mg2SiSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with four equivalent MgSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with four MgSe6 octahedra, and edges with two equivalent SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mg–Se bond distances ranging from 2.71–2.77 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with eight MgSe6 octahedra, corners with four equivalent SiSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mg–Se bond distances ranging from 2.72–2.79 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six MgSe6 octahedra and edges with three MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing SeMg3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1679548
title: Materials Data on Ba2CaMnV2F14 by Materials Project

description: Ba2CaV2MnF14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.20 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V3+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one V3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one V3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V3+ atom.