cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4495102
title: Excel mapping tools for 2020 zoonoses data reporting

description: The main objective of the mapping tools is to provide a simple and useable platform for Member states and other reporting countries to map their country-specific standard terminology to that used by EFSA and to enable the production of an XML file for the submission of sample or aggregated-based zoonoses monitoring data via the Data Collection Framework (DCF). The catalogues and the specific hierarchy of each data model (AMR, ESBL, PRV, FBO, AP, DS and SSD2 for <em>Echinococcus multilocularis</em>) are already inserted into each of the specific mapping tool. Specific Excel mapping tools corresponding to each of the seven data models are available. Dynamic or manual version of the tool can be chosen for the first six data models. The Emulti_SSD2_tool can be used to report sample-based results of <em>Echinococcus multilocularis</em> under the Commission Delegated Regulation (EU) 2018/772.
description: EU; XLS; zoonoses_support@efsa.europa.eu
DOI: 10.17188/1745100
title: Materials Data on Hf2PdRh by Materials Project

description: Hf2RhPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RhPd ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Rh and one Pd atom. The Hf–Rh bond length is 2.32 Å. The Hf–Pd bond length is 2.48 Å. Rh is bonded in a linear geometry to two equivalent Hf atoms. Pd is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.5281/zenodo.4495101
title: Excel mapping tools for 2020 zoonoses data reporting

description: The main objective of the mapping tools is to provide a simple and useable platform for Member states and other reporting countries to map their country-specific standard terminology to that used by EFSA and to enable the production of an XML file for the submission of sample or aggregated-based zoonoses monitoring data via the Data Collection Framework (DCF). The catalogues and the specific hierarchy of each data model (AMR, ESBL, PRV, FBO, AP, DS and SSD2 for <em>Echinococcus multilocularis</em>) are already inserted into each of the specific mapping tool. Specific Excel mapping tools corresponding to each of the seven data models are available. Dynamic or manual version of the tool can be chosen for the first six data models. The Emulti_SSD2_tool can be used to report sample-based results of <em>Echinococcus multilocularis</em> under the Commission Delegated Regulation (EU) 2018/772.
description: EU; XLS; zoonoses_support@efsa.europa.eu
DOI: 10.17188/1745101
title: Materials Data on TlCoNiS2 by Materials Project

description: CoNiTlS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Co1+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and edges with four equivalent NiS4 tetrahedra. All Co–S bond lengths are 2.26 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra and edges with four equivalent CoS4 tetrahedra. All Ni–S bond lengths are 2.26 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.36 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Co1+, two equivalent Ni2+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1745102
title: Materials Data on Y3Tl5 by Materials Project

description: Y3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.22–3.57 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.12–3.51 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Y and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.32 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five Y and six Tl atoms. Both Tl–Tl bond lengths are 3.29 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Y and four Tl atoms. The Tl–Tl bond length is 3.29 Å.
DOI: 10.17188/1745103
title: Materials Data on SmSi3Rh by Materials Project

description: SmRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to five equivalent Rh and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.40 Å) Sm–Rh bond lengths. There are a spread of Sm–Si bond distances ranging from 3.09–3.34 Å. Rh is bonded in a 5-coordinate geometry to five equivalent Sm and five Si atoms. All Rh–Si bond lengths are 2.36 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Sm, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Sm, two equivalent Rh, and two equivalent Si atoms.
DOI: 10.17188/1745104
title: Materials Data on AcTb3 by Materials Project

description: AcTb3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Tb atoms to form AcTb12 cuboctahedra that share corners with four equivalent AcTb12 cuboctahedra, corners with eight equivalent TbAc4Tb8 cuboctahedra, edges with eight equivalent AcTb12 cuboctahedra, edges with sixteen equivalent TbAc4Tb8 cuboctahedra, faces with four equivalent AcTb12 cuboctahedra, and faces with fourteen TbAc4Tb8 cuboctahedra. There are eight shorter (3.67 Å) and four longer (3.68 Å) Ac–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ac and eight Tb atoms to form TbAc4Tb8 cuboctahedra that share corners with twelve equivalent TbAc4Tb8 cuboctahedra, edges with eight equivalent AcTb12 cuboctahedra, edges with sixteen TbAc4Tb8 cuboctahedra, faces with four equivalent AcTb12 cuboctahedra, and faces with fourteen TbAc4Tb8 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Ac and eight equivalent Tb atoms to form TbAc4Tb8 cuboctahedra that share corners with four equivalent TbAc4Tb8 cuboctahedra, corners with eight equivalent AcTb12 cuboctahedra, edges with twenty-four TbAc4Tb8 cuboctahedra, faces with six equivalent AcTb12 cuboctahedra, and faces with twelve TbAc4Tb8 cuboctahedra.
DOI: 10.17188/1745107
title: Materials Data on DyCdPt2 by Materials Project

description: DyPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Dy–Pt bond lengths are 2.94 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.94 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1745108
title: Materials Data on Ca14Hg51 by Materials Project

description: Ca14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.72 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.32–3.57 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.19–3.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.37–3.59 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.28 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.37 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.35 Å. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. All Hg–Hg bond lengths are 3.29 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are two shorter (3.00 Å) and one longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Ca and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.32 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are one shorter (2.99 Å) and one longer (3.27 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Ca and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.28 Å. In the tenth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. In the twelfth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Ca and six Hg atoms. Both Hg–Hg bond lengths are 2.95 Å.
DOI: 10.17188/1745109
title: Materials Data on Sm2U2Se3O4 by Materials Project

description: U2Sm2Se3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U4+ is bonded in a 3-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (3.02 Å) and two longer (3.11 Å) U–Se bond lengths. There are a spread of U–O bond distances ranging from 2.16–2.43 Å. Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are three shorter (3.06 Å) and two longer (3.10 Å) Sm–Se bond lengths. There are one shorter (2.35 Å) and two longer (2.42 Å) Sm–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 12-coordinate geometry to four equivalent U4+, two equivalent Sm3+, and six O2- atoms. There are two shorter (3.20 Å) and four longer (3.39 Å) Se–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U4+, one Sm3+, and one Se2- atom. In the second O2- site, O2- is bonded to two equivalent U4+, two equivalent Sm3+, and two equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing OSm2U2Se2 tetrahedra.
DOI: 10.17188/1745110
title: Materials Data on VF5 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: 10.17188/1745111
title: Materials Data on K6U2Mo4O21 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: 10.17188/1745112
title: Materials Data on Er2Se3 by Materials Project

description: Er2Se3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Er3+ is bonded to seven Se2- atoms to form a mixture of distorted face, edge, and corner-sharing ErSe7 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.89–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Er3+ atoms.
DOI: 10.17188/1745113
title: Materials Data on Fe4O5F3 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: 10.17188/1745114
title: Materials Data on Li4Co2OF7 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: 10.17188/1745115
title: Materials Data on Li3Mn2O5 by Materials Project

description: Li3Mn2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3Mn2O5 sheet oriented in the (1, -1, 2) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.01 Å) Li–O bond length. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.73–1.85 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.72–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mn+3.50+ atom.
DOI: 10.17188/1745116
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.86 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the fourth 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 2.78–2.94 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.64 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1745118
title: Materials Data on KRb2ScI6 by Materials Project

description: Rb2KScI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent ScI6 octahedra. All Rb–I bond lengths are 4.43 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.36 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.89 Å. I1- is bonded in a linear geometry to four equivalent Rb1+, one K1+, and one Sc3+ atom.
DOI: 10.17188/1745119
title: Materials Data on ScGePd2 by Materials Project

description: ScPd2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScPd2Ge ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.29 Å. Pd is bonded in a linear geometry to one Sc and one Ge atom. The Pd–Ge bond length is 2.39 Å. Ge is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1745121
title: Materials Data on PmEr3 by Materials Project

description: Er3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with twelve equivalent ErPm4Er8 cuboctahedra, edges with eight equivalent PmEr12 cuboctahedra, edges with sixteen equivalent ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with fourteen equivalent ErPm4Er8 cuboctahedra. All Er–Er bond lengths are 3.54 Å. All Er–Pm bond lengths are 3.54 Å. Pm is bonded to twelve equivalent Er atoms to form PmEr12 cuboctahedra that share corners with twelve equivalent PmEr12 cuboctahedra, edges with twenty-four equivalent ErPm4Er8 cuboctahedra, faces with six equivalent PmEr12 cuboctahedra, and faces with twelve equivalent ErPm4Er8 cuboctahedra.
DOI: 10.17188/1745122
title: Materials Data on BaNa2Ca by Materials Project

description: Na2BaCa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2BaCa ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to one Ba and one Ca atom. The Na–Ba bond length is 3.98 Å. The Na–Ca bond length is 3.63 Å. Ba is bonded in a linear geometry to two equivalent Na atoms. Ca is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1745123
title: Materials Data on LiVF4 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: 10.17188/1745124
title: Materials Data on V4FeNiO12 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: 10.17188/1745125
title: Materials Data on LaAlH6 by Materials Project

description: LaAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent LaH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.43 Å) and six longer (2.44 Å) La–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LaH12 cuboctahedra and faces with two equivalent LaH12 cuboctahedra. All Al–H bond lengths are 1.74 Å. H1- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Al3+ atom.
DOI: 10.17188/1745126
title: Materials Data on Na2CoP4(H4O5)4 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: 10.17188/1745127
title: Materials Data on MoO2 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: 10.17188/1745128
title: Materials Data on Li3FeCo3O8 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