cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687339
title: Materials Data on TmCuGe by Materials Project

description: TmCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing TmCu6Ge6 cuboctahedra. All Tm–Cu bond lengths are 3.03 Å. All Tm–Ge bond lengths are 3.03 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Cu atoms.
DOI: 10.17188/1687340
title: Materials Data on Li7Mn3Fe(PO4)6 by Materials Project

description: Li7Mn3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.81 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 2.06–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.67 Å) Li–O bond lengths. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.07 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.17 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Mn+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1687341
title: Materials Data on CaMn(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: 10.17188/1687342
title: Materials Data on Si2WO6 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: 10.17188/1687343
title: Materials Data on NaFeH4SO6F by Materials Project

description: NaFeH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent FeO4F2 octahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.28–2.73 Å. The Na–F bond length is 2.21 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with two equivalent NaO5F pentagonal pyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.17 Å) and two longer (2.18 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and corners with three equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1687344
title: Materials Data on Dy3Ga5 by Materials Project

description: Dy3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.86–3.28 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.98–3.32 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.89 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Dy and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.06 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Dy and three Ga atoms.
DOI: 10.17188/1687345
title: Materials Data on Mg3(SiO3)4 by Materials Project

description: Mg3Si4O12 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mg3Si4O12 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom.
DOI: 10.17188/1687347
title: Materials Data on DyRu3 by Materials Project

description: DyRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Ru atoms to form a mixture of corner and face-sharing DyRu12 cuboctahedra. All Dy–Ru bond lengths are 2.86 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Dy atoms.
DOI: 10.17188/1687348
title: Materials Data on ScTiZn2 by Materials Project

description: ScTiZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTiZn2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Zn atoms. Both Sc–Zn bond lengths are 2.83 Å. Ti is bonded in a linear geometry to two equivalent Zn atoms. Both Ti–Zn bond lengths are 2.73 Å. Zn is bonded in a linear geometry to one Sc and one Ti atom.
DOI: 10.17188/1687350
title: Materials Data on Ba2Nd2Co4O11 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: 10.17188/1687351
title: Materials Data on TbPOs2C by Materials Project

description: TbOs2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.65 Å. Os2- is bonded in a distorted single-bond geometry to one C4- and three equivalent P5+ atoms. The Os–C bond length is 1.88 Å. There are one shorter (2.42 Å) and two longer (2.48 Å) Os–P bond lengths. C4- is bonded to four equivalent Tb3+ and two equivalent Os2- atoms to form a mixture of corner and edge-sharing CTb4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°. P5+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.5281/zenodo.3992607
title: PopDel identifies medium-size deletions jointly in tens of thousands of genomes - Variant call sets

description: This data set contains the variant calls sets generated by different tools for the benchmarks in the paper PopDel identifies medium-size deletions simultaneously in tens of thousands of genomes. It includes the VCFs/BCFs for the following test cases: Random deletion simulation on up to 1000 chromosome 21 samples 1000 Genomes Project deletions inserted into simulated chromosomes 17 to 22 of up to 500 samples HG001 (NA12878) Trio of HG002 + HG003 + HG004 Polaris Diversity cohort Polaris Kids cohort Further, the long and short read reference call sets for HG001 are provided. For HG002 the reference call set and the high confidence regions by the Genome in a Bottle consortium are provided. For details on how the files have been created, please refer to the paper and the script repository on GitHub.
description: This work was funded by the German Federal Ministry of Education and Research under grant number 031L0180.
description: {"references": ["Auton, A., Abecasis, G., Altshuler, D. et al. A global reference for human genetic variation. Nature 526, 68\u201374 (2015).", "Zook, J.M., Chapman, B., Wang, J. et al. Integrating human sequence data sets provides a resource of benchmark SNP and indel genotype calls. Nat Biotechnol 32, 246\u2013251 (2014).", "Zook, J.M., Hansen, N.F., Olson, N.D. et al. Author Correction: A robust benchmark for detection of germline large deletions and insertions. Nat Biotechnol (2020)."]}
DOI: 10.17188/1687352
title: Materials Data on LiSn(H2N)3 by Materials Project

description: LiSn(NH2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiSn(NH2)3 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.44 Å. Sn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Sn–N bond distances ranging from 2.18–2.22 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Li1+, one Sn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+, one Sn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one Sn2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.5281/zenodo.3992606
title: PopDel identifies medium-size deletions jointly in tens of thousands of genomes - Variant call sets

description: This data set contains the variant calls sets generated by different tools for the benchmarks in the paper PopDel identifies medium-size deletions simultaneously in tens of thousands of genomes. It includes the VCFs/BCFs for the following test cases: Random deletion simulation on up to 1000 chromosome 21 samples 1000 Genomes Project deletions inserted into simulated chromosomes 17 to 22 of up to 500 samples HG001 (NA12878) Trio of HG002 + HG003 + HG004 Polaris Diversity cohort Polaris Kids cohort Further, the long and short read reference call sets for HG001 are provided. For HG002 the reference call set and the high confidence regions by the Genome in a Bottle consortium are provided. For details on how the files have been created, please refer to the paper and the script repository on GitHub.
description: This work was funded by the German Federal Ministry of Education and Research under grant number 031L0180.
description: {"references": ["Auton, A., Abecasis, G., Altshuler, D. et al. A global reference for human genetic variation. Nature 526, 68\u201374 (2015).", "Zook, J.M., Chapman, B., Wang, J. et al. Integrating human sequence data sets provides a resource of benchmark SNP and indel genotype calls. Nat Biotechnol 32, 246\u2013251 (2014).", "Zook, J.M., Hansen, N.F., Olson, N.D. et al. Author Correction: A robust benchmark for detection of germline large deletions and insertions. Nat Biotechnol (2020)."]}
DOI: 10.17188/1687353
title: Materials Data on VOF3 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: 10.17188/1687354
title: Materials Data on Ba2Ni3N2 by Materials Project

description: Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.87–2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. Both Ni–N bond lengths are 1.85 Å. N is bonded to three equivalent Ba and three Ni atoms to form a mixture of distorted corner and edge-sharing NBa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–49°.
DOI: 10.17188/1687355
title: Materials Data on Eu2AgHg by Materials Project

description: Eu2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Eu–Ag bond lengths are 3.38 Å. All Eu–Hg bond lengths are 3.38 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1687395
title: Materials Data on Ta3CoS6 by Materials Project

description: Ta3CoS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.47 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Co–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.67+ and one Co1+ atom.
DOI: 10.17188/1687396
title: Materials Data on LiPWO5 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: 10.17188/1687397
title: Materials Data on Li3Fe4(BO3)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: 10.17188/1687398
title: Materials Data on NaZrScO4 by Materials Project

description: NaScZrO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.77 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.13–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms to form distorted edge-sharing ONa2Zr2Sc square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom to form distorted edge-sharing ONa2ZrSc2 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom.