cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697545
title: Materials Data on NaPH6NO4F by Materials Project

description: NaPH2O4FNH4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two ammonium molecules and one NaPH2O4F sheet oriented in the (0, 1, 0) direction. In the NaPH2O4F sheet, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share corners with four equivalent NaO5F octahedra, corners with three equivalent PO3F tetrahedra, and an edgeedge with one PO3F tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. The Na–F bond length is 2.48 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO5F octahedra and an edgeedge with one NaO5F octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom.
DOI: 10.17188/1697546
title: Materials Data on NdCd2 by Materials Project

description: NdCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded to two equivalent Nd and six equivalent Cd atoms to form distorted NdNd2Cd6 hexagonal bipyramids that share corners with two equivalent NdNd2Cd6 hexagonal bipyramids, corners with six equivalent CdNd3Cd5 hexagonal bipyramids, edges with six equivalent NdNd2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdNd3Cd5 hexagonal bipyramids. Both Nd–Nd bond lengths are 3.42 Å. There are four shorter (3.19 Å) and two longer (3.20 Å) Nd–Cd bond lengths. Cd is bonded to three equivalent Nd and five equivalent Cd atoms to form distorted CdNd3Cd5 hexagonal bipyramids that share corners with three equivalent NdNd2Cd6 hexagonal bipyramids, corners with five equivalent CdNd3Cd5 hexagonal bipyramids, edges with nine equivalent NdNd2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdNd3Cd5 hexagonal bipyramids. There are a spread of Cd–Cd bond distances ranging from 3.20–3.42 Å.
DOI: 10.17188/1697547
title: Materials Data on NdTa2O6F by Materials Project

description: NdFTa2O6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent NdO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.59 Å) and two longer (2.63 Å) Nd–O bond lengths. Both Nd–F bond lengths are 2.25 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–43°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. F1- is bonded in a bent 120 degrees geometry to two equivalent Nd3+ atoms.
DOI: 10.6084/m9.figshare.13678699
title: DATA_PASEC2014.dta

description: The data presented here have been collected by the Programme d'Analyse des Systèmes Educatifs de la CONFEMEN (PASEC). PASEC tests are an external measurement of education systems and are not designed to measure the degree to which specific objectives inherent to each education system are met, nor those of an academic year in particular. Tests are developed using scientific processes, abiding by international evaluation standards and are administered in the official language of instruction. The aim of the assessment is to identify the level average of students’ cognitive skills in language-reading and mathematics.
DOI: 10.17188/1697548
title: Materials Data on TiV5(PO4)6 by Materials Project

description: TiV5(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.05 Å) Ti–O bond length. There are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.24 Å) V–O bond lengths. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.08 Å) V–O bond lengths. In the third V+2.80+ site, V+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.21 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.05 Å) V–O bond length. In the fifth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.05 Å) V–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 TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V+2.80+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.80+ and one P5+ atom.
DOI: 10.6084/m9.figshare.13678699.v1
title: DATA_PASEC2014.dta

description: The data presented here have been collected by the Programme d'Analyse des Systèmes Educatifs de la CONFEMEN (PASEC). PASEC tests are an external measurement of education systems and are not designed to measure the degree to which specific objectives inherent to each education system are met, nor those of an academic year in particular. Tests are developed using scientific processes, abiding by international evaluation standards and are administered in the official language of instruction. The aim of the assessment is to identify the level average of students’ cognitive skills in language-reading and mathematics.
DOI: 10.17188/1697549
title: Materials Data on MgPNO5 by Materials Project

description: MgPNO5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.41 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N3+ atom.
DOI: 10.17188/1697550
title: Materials Data on CaTmHg2 by Materials Project

description: CaTmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.22 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tm–Hg bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tm atoms.
DOI: 10.17188/1697551
title: Materials Data on FeO 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: 10.17188/1697552
title: Materials Data on Li4Cr3Fe3(SbO8)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: 10.17188/1697553
title: Materials Data on Li4Mn3Ni(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: 10.17188/1697554
title: Materials Data on Re3PbS6 by Materials Project

description: Re3PbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.48 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.67–3.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.33+ atoms.
DOI: 10.17188/1697555
title: Materials Data on Mn2InCu4Sn by Materials Project

description: Mn2Cu4InSn is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Cu and three equivalent Sn atoms. There are one shorter (2.68 Å) and seven longer (2.69 Å) Mn–Cu bond lengths. All Mn–Sn bond lengths are 3.10 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sn atoms. The Cu–In bond length is 2.69 Å. All Cu–Sn bond lengths are 2.69 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. There are one shorter (2.68 Å) and three longer (2.69 Å) Cu–Mn bond lengths. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In is bonded in a distorted body-centered cubic geometry to eight Cu atoms. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Cu atoms.
DOI: 10.17188/1697556
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1697557
title: Materials Data on Mn2V3Sn(PO4)6 by Materials Project

description: V3Mn2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.07 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.05 Å) V–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.31 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Mn–O bond lengths are 2.29 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Sn–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 SnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1697558
title: Materials Data on Cd7GeN6 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: 10.17188/1697559
title: Materials Data on ScZnAu2 by Materials Project

description: ScAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Sc–Au bond lengths are 2.86 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Zn atoms. All Au–Zn bond lengths are 2.86 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1697563
title: Materials Data on P3Pb5IO12 by Materials Project

description: Pb5P3O12I crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.73 Å. Both Pb–I bond lengths are 3.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent IPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.48 Å. I1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form IPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent IPb6O6 cuboctahedra.
DOI: 10.17188/1697564
title: Materials Data on Ni2GeO4 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: 10.17188/1697565
title: Materials Data on Cu(IN)4 by Materials Project

description: Cu(N2I)2(I)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two iodine molecules and one Cu(N2I)2 sheet oriented in the (0, 0, 1) direction. In the Cu(N2I)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N+0.50+ atoms. All Cu–N bond lengths are 1.90 Å. N+0.50+ is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent I1- atoms. There are one shorter (2.04 Å) and one longer (2.21 Å) N–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent N+0.50+ atoms.
DOI: 10.17188/1697566
title: Materials Data on Na3Sn by Materials Project

description: Na3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Sn4 tetrahedra. All Na–Na bond lengths are 3.32 Å. All Na–Sn bond lengths are 3.32 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1697568
title: Materials Data on K2NdAgBr6 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