cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711293
title: Materials Data on Cu(BiO2)2 by Materials Project

description: CuBi2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.72 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1711295
title: Materials Data on DyTmCu2 by Materials Project

description: TmDyCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tm–Cu bond lengths are 2.98 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Dy–Cu bond lengths are 2.98 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Dy atoms.
DOI: 10.17188/1711296
title: Materials Data on Ti(CoN)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: 10.17188/1711297
title: Materials Data on Ta3Al4O14 by Materials Project

description: Ta3Al4O14 is Hydrophilite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Al atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ta atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Al atoms.
DOI: 10.17188/1711298
title: Materials Data on Na4Pt by Materials Project

description: Na4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Na4Pt clusters. Na is bonded in a single-bond geometry to one Pt atom. The Na–Pt bond length is 2.72 Å. Pt is bonded in a tetrahedral geometry to four equivalent Na atoms.
DOI: 10.17188/1711299
title: Materials Data on K(Zr3Te4)4 by Materials Project

description: K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the seventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eighth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.
DOI: 10.17188/1711300
title: Materials Data on ScSnPt by Materials Project

description: ScPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (2.95 Å) and one longer (2.97 Å) Sc–Pt bond lengths. There are two shorter (3.11 Å) and four longer (3.22 Å) Sc–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.74 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.76 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.
DOI: 10.17188/1711301
title: Materials Data on PuUC3 by Materials Project

description: PuUC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pu6+ is bonded in a 6-coordinate geometry to nine C4- atoms. There are a spread of Pu–C bond distances ranging from 2.45–2.78 Å. U6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are three shorter (2.45 Å) and three longer (2.54 Å) U–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Pu6+, two equivalent U6+, and one C4- atom to form a mixture of distorted corner and edge-sharing CPu2U2C trigonal bipyramids. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four equivalent Pu6+, two equivalent U6+, and one C4- atom to form distorted CPu4U2C trigonal bipyramids that share corners with twenty CPu2U2C trigonal bipyramids, edges with five CPu4U2C trigonal bipyramids, and faces with four equivalent CPu4U2C trigonal bipyramids.
DOI: 10.17188/1711302
title: Materials Data on MnCd9O10 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: 10.17188/1711303
title: Materials Data on Cr5(PO4)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: 10.17188/1711304
title: Materials Data on Ba3(MnN2)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: 10.17188/1711305
title: Materials Data on Eu2Be2SiO7 by Materials Project

description: Be2Eu2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.69 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Eu3+ atoms. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing OEu3Be tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, two equivalent Eu3+, and one Si4+ atom.
DOI: 10.17188/1711306
title: Materials Data on RbCr5S8 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: 10.17188/1711307
title: Materials Data on Dy3Tl5 by Materials Project

description: Dy3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Dy–Tl bond distances ranging from 3.06–3.53 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Dy–Tl bond distances ranging from 3.22–3.50 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Dy and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.25–3.29 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Dy and four Tl atoms. There are two shorter (3.20 Å) and one longer (3.31 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Dy and four Tl atoms.
DOI: 10.17188/1711308
title: Materials Data on YBi(WO4)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: 10.17188/1711310
title: Materials Data on Ca7(Mg3Si7)2 by Materials Project

description: Ca7Mg6Si14 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Mg and nine Si atoms. All Ca–Mg bond lengths are 3.55 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.29 Å. In the second Ca site, Ca is bonded to twelve equivalent Si atoms to form face-sharing CaSi12 cuboctahedra. All Ca–Si bond lengths are 3.15 Å. Mg is bonded to four equivalent Ca and four Si atoms to form a mixture of distorted edge and face-sharing MgCa4Si4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca, two equivalent Mg, and one Si atom. The Si–Si bond length is 2.27 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca and three Si atoms. Both Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Mg atoms.
DOI: 10.17188/1711311
title: Materials Data on ZnFe(GeO3)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: 10.6084/m9.figshare.4299212
title: Genome-wide screen of cell-cycle regulators in normal and tumor cells identifies a differential response to nucleosome depletion

description: To identify cell cycle regulators that enable cancer cells to replicate DNA and divide in an unrestricted manner, we performed a parallel genome-wide RNAi screen in normal and cancer cell lines. In addition to many shared regulators, we found that tumor and normal cells are differentially sensitive to loss of the histone genes transcriptional regulator CASP8AP2. In cancer cells, loss of CASP8AP2 leads to a failure to synthesize sufficient amount of histones in the S-phase of the cell cycle, resulting in slowing of individual replication forks. Despite this, DNA replication fails to arrest, and tumor cells progress in an elongated S-phase that lasts several days, finally resulting in death of most of the affected cells. In contrast, depletion of CASP8AP2 in normal cells triggers a response that arrests viable cells in S-phase. The arrest is dependent on p53, and preceded by accumulation of markers of DNA damage, indicating that nucleosome depletion is sensed in normal cells via a DNA-damage -like response that is defective in tumor cells.
DOI: 10.6084/m9.figshare.4299212.v1
title: Genome-wide screen of cell-cycle regulators in normal and tumor cells identifies a differential response to nucleosome depletion

description: To identify cell cycle regulators that enable cancer cells to replicate DNA and divide in an unrestricted manner, we performed a parallel genome-wide RNAi screen in normal and cancer cell lines. In addition to many shared regulators, we found that tumor and normal cells are differentially sensitive to loss of the histone genes transcriptional regulator CASP8AP2. In cancer cells, loss of CASP8AP2 leads to a failure to synthesize sufficient amount of histones in the S-phase of the cell cycle, resulting in slowing of individual replication forks. Despite this, DNA replication fails to arrest, and tumor cells progress in an elongated S-phase that lasts several days, finally resulting in death of most of the affected cells. In contrast, depletion of CASP8AP2 in normal cells triggers a response that arrests viable cells in S-phase. The arrest is dependent on p53, and preceded by accumulation of markers of DNA damage, indicating that nucleosome depletion is sensed in normal cells via a DNA-damage -like response that is defective in tumor cells.
DOI: 10.17188/1711313
title: Materials Data on PrSmB12 by Materials Project

description: SmPrB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Sm–B bond lengths. Pr3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Pr–B bond lengths are 3.04 Å. There are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Pr3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Pr3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.76 Å.
DOI: 10.17188/1711314
title: Materials Data on Cs2AlHgF6 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: 10.17188/1711315
title: Materials Data on Zr2NiP2 by Materials Project

description: Zr2NiP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.61 Å) and three longer (2.86 Å) Zr–P bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.18 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second P3- site, P3- is bonded to six equivalent Zr2+ atoms to form edge-sharing PZr6 octahedra.
DOI: 10.17188/1711316
title: Materials Data on UBr4O9 by Materials Project

description: U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 sheets oriented in the (0, 0, 1) direction. In the BrO cluster, O2- is bonded in a 2-coordinate geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.72 Å) and one longer (2.38 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 sheet, U4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two Br+3.50+ atoms. There are one shorter (1.82 Å) and one longer (2.45 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.73 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br+3.50+ sites. In the first Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the second Br+3.50+ site, Br+3.50+ is bonded in a water-like geometry to two O2- atoms. In the third Br+3.50+ site, Br+3.50+ is bonded in a linear geometry to two O2- atoms.
DOI: 10.17188/1711317
title: Materials Data on H9C3S2NO3 by Materials Project

description: C3NH9S2O3 is T-50 Boron-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ~{n}-[hydroxy(dimethyl)-$l^{4}-sulfanyl]methanesulfonamide molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one C+1.33+, one N3-, and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two C+1.33+, one N3-, and one O2- atom. The S–O bond length is 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1711318
title: Materials Data on Sc6CoTe2 by Materials Project

description: Sc6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Sc–Co bond lengths are 2.61 Å. Both Sc–Te bond lengths are 3.05 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Sc–Co bond length is 3.01 Å. All Sc–Te bond lengths are 3.05 Å. Co is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1711319
title: Materials Data on Rb2AgSbF6 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