cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759654
title: Materials Data on EuV(SeO4)2 by Materials Project

description: EuV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.73 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.74 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.46 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Eu3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Eu3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Eu3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Se4+ atom.
DOI: 10.17188/1759655
title: Materials Data on Li4Ti3Fe3(CuO8)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: 10.17188/1759656
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to nine Sn atoms to form distorted MgSn9 cuboctahedra that share corners with six equivalent SnMg6Sn6 cuboctahedra, corners with fifteen equivalent MgSn9 cuboctahedra, edges with three equivalent SnMg6Sn6 cuboctahedra, and faces with five equivalent MgSn9 cuboctahedra. There are six shorter (3.27 Å) and three longer (3.37 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.30 Å. In the second Sn site, Sn is bonded to six equivalent Mg and six equivalent Sn atoms to form distorted SnMg6Sn6 cuboctahedra that share corners with twelve equivalent MgSn9 cuboctahedra, edges with six equivalent MgSn9 cuboctahedra, edges with six equivalent SnMg6Sn6 cuboctahedra, and faces with two equivalent SnMg6Sn6 cuboctahedra.
DOI: 10.17188/1759657
title: Materials Data on Nd2H13(CO)12 by Materials Project

description: NdH4(CO)3NdH3(CO)4(CO)5(H2)3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, eight hydrogen molecules, two NdH3(CO)4 clusters, and two NdH4(CO)3 clusters. In each NdH3(CO)4 cluster, Nd3+ is bonded in a 5-coordinate geometry to three H1+ and four O2- atoms. There are a spread of Nd–H bond distances ranging from 2.21–2.79 Å. There are a spread of Nd–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent C+0.42+ sites. In the first C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C+0.42+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In each NdH4(CO)3 cluster, Nd3+ is bonded in a 4-coordinate geometry to four H1+ and three O2- atoms. There are a spread of Nd–H bond distances ranging from 2.12–2.63 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.33 Å. There are three inequivalent C+0.42+ sites. In the first C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C+0.42+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom.
DOI: 10.17188/1759658
title: Materials Data on K2FeF5 by Materials Project

description: K2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.09 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–F bond distances ranging from 1.91–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Fe3+ atom.
DOI: 10.17188/1759659
title: Materials Data on Mn3O5F 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: 10.17188/1759660
title: Materials Data on LiMn2(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: 10.17188/1759661
title: Materials Data on Ca(CO2)2 by Materials Project

description: CaC2O4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaC2O4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–3.04 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one C3+, and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one O2- atom.
DOI: 10.17188/1759662
title: Materials Data on PAu3 by Materials Project

description: Au3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded to eight Au1+ and four equivalent P3- atoms to form AuP4Au8 cuboctahedra that share corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra. There are four shorter (2.88 Å) and four longer (2.94 Å) Au–Au bond lengths. All Au–P bond lengths are 2.94 Å. In the second Au1+ site, Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent AuP4Au8 cuboctahedra, corners with eight equivalent PAu12 cuboctahedra, edges with twenty-four AuP4Au8 cuboctahedra, faces with six equivalent PAu12 cuboctahedra, and faces with twelve AuP4Au8 cuboctahedra. All Au–P bond lengths are 2.88 Å. P3- is bonded to twelve Au1+ atoms to form PAu12 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with eight equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra.
DOI: 10.6084/m9.figshare.13721710
title: DE malignant EpCAM.pos.NCAM.pos_FETAL

description: Differential expression analysis between group 1 (liver CSCs and liver pprogenitors) and group 2 ( fully differentiated cells) from Segal et al and Ma et al
DOI: 10.6084/m9.figshare.13721710.v1
title: DE malignant EpCAM.pos.NCAM.pos_FETAL

description: Differential expression analysis between group 1 (liver CSCs and liver pprogenitors) and group 2 ( fully differentiated cells) from Segal et al and Ma et al
DOI: 10.17188/1759663
title: Materials Data on SmMnGe by Materials Project

description: SmMnGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.05–3.07 Å. Mn is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.59–2.82 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sm and four equivalent Mn atoms.
DOI: 10.17188/1759664
title: Materials Data on CrO2 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: 10.17188/1759665
title: Materials Data on Li4Ni7(OF7)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: 10.17188/1759666
title: Materials Data on GdWBrO4 by Materials Project

description: GdWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. There are a spread of Gd–Br bond distances ranging from 2.94–2.96 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.32–2.52 Å. The Gd–Br bond length is 3.03 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+, one W6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.39–3.67 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one W6+, and one Br1- atom. The O–Br bond length is 3.20 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one W6+, and two equivalent Br1- atoms. There are one shorter (3.43 Å) and one longer (3.46 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+, one W6+, and two equivalent Br1- atoms. There are one shorter (3.35 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one W6+, and one Br1- atom. The O–Br bond length is 3.17 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ and nine O2- atoms.
DOI: 10.17188/1759667
title: Materials Data on CoO2 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: 10.17188/1759668
title: Materials Data on Li5Fe3Cu2(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: 10.17188/1759670
title: Materials Data on KZr(PO4)2 by Materials Project

description: KZr(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.07 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a distorted linear geometry to one K, one Zr, and one P atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one P atom.
DOI: 10.17188/1759671
title: Materials Data on KAc3 by Materials Project

description: KAc3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to fourteen Ac atoms. There are eight shorter (3.98 Å) and six longer (4.59 Å) K–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Ac atoms. All Ac–Ac bond lengths are 3.98 Å. In the second Ac site, Ac is bonded in a 8-coordinate geometry to six equivalent K and eight equivalent Ac atoms.
DOI: 10.17188/1759672
title: Materials Data on La2CO5 by Materials Project

description: La2O2CO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.
DOI: 10.17188/1759673
title: Materials Data on Li3Mn3OF7 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: 10.17188/1759674
title: Materials Data on KO2 by Materials Project

description: KO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–2.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four equivalent K and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded to five equivalent K and one O atom to form a mixture of distorted edge and corner-sharing OK5O octahedra. The corner-sharing octahedra tilt angles range from 22–85°.