cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655323
title: Materials Data on Ti4Ni2O by Materials Project

description: Ti4Ni2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent O atoms. There are two shorter (2.59 Å) and two longer (2.95 Å) Ti–Ni bond lengths. Both Ti–O bond lengths are 2.11 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent O atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ti–Ni bond lengths. Both Ti–O bond lengths are 2.14 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni atoms. All Ti–Ni bond lengths are 2.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ti and three equivalent Ni atoms to form distorted NiTi9Ni3 cuboctahedra that share edges with six equivalent OTi6 octahedra and faces with six equivalent NiTi9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti and three equivalent Ni atoms. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and edges with six equivalent NiTi9Ni3 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–44°.
DOI: 10.17188/1655324
title: Materials Data on BeBIr2 by Materials Project

description: BeIr2B crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeIr2B ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.23 Å. Ir is bonded in a linear geometry to one Be and one B atom. The Ir–B bond length is 1.91 Å. B is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1655325
title: Materials Data on Mg2AlW3S8 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: 10.17188/1655326
title: Materials Data on Cs2CuSi5O12 by Materials Project

description: Cs2CuSi5O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.70 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms.
DOI: 10.17188/1655327
title: Materials Data on UN2O11 by Materials Project

description: UN2O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four UN2O9 clusters. In each UN2O9 cluster, U is bonded in a 3-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one U and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one N atom.
DOI: 10.17188/1655329
title: Materials Data on Eu5(ZrS4)3 by Materials Project

description: Eu5Zr3S12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent ZrS6 octahedra, corners with two equivalent EuS7 pentagonal bipyramids, edges with four equivalent ZrS6 octahedra, and edges with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Eu–S bond distances ranging from 2.89–2.91 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.99 Å) and three longer (3.41 Å) Eu–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent EuS7 pentagonal bipyramids, edges with two equivalent ZrS6 octahedra, and edges with four equivalent EuS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu+2.40+ and one Zr4+ atom to form distorted SEu4Zr trigonal bipyramids that share corners with seven equivalent SEu4Zr trigonal bipyramids, corners with two equivalent SEu2Zr2 trigonal pyramids, edges with five equivalent SEu4Zr trigonal bipyramids, and edges with two equivalent SEu2Zr2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Eu+2.40+ and two equivalent Zr4+ atoms to form distorted SEu2Zr2 trigonal pyramids that share corners with four equivalent SEu4Zr trigonal bipyramids, corners with four equivalent SEu2Zr2 trigonal pyramids, and edges with four equivalent SEu4Zr trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.40+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1655331
title: Materials Data on ZnGeRh2 by Materials Project

description: Rh2ZnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2ZnGe ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Zn and one Ge atom. The Rh–Zn bond length is 2.54 Å. The Rh–Ge bond length is 2.22 Å. Zn is bonded in a linear geometry to two equivalent Rh atoms. Ge is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1655332
title: Materials Data on Li4Mn3Co5O16 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: 10.17188/1655334
title: Materials Data on MnFe3(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: 10.17188/1655335
title: Materials Data on Dy4Ga12Pt by Materials Project

description: Dy4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Dy–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.
DOI: 10.17188/1655337
title: Materials Data on Li4TiMn4(Fe2O9)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: 10.17188/1655338
title: Materials Data on Nd4CdPt by Materials Project

description: Nd4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Nd–Pt bond lengths are 2.94 Å. All Nd–Cd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. Both Nd–Cd bond lengths are 3.61 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 3.65 Å. Both Nd–Cd bond lengths are 3.41 Å. Pt is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.
DOI: 10.17188/1655339
title: Materials Data on MgTiCo2 by Materials Project

description: MgTiCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgTiCo2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.65 Å. Ti is bonded in a linear geometry to two equivalent Co atoms. Both Ti–Co bond lengths are 1.95 Å. Co is bonded in a linear geometry to one Mg and one Ti atom.
DOI: 10.17188/1655340
title: Materials Data on TaPb3 by Materials Project

description: TaPb3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Pb atoms to form TaPb12 cuboctahedra that share corners with six equivalent TaPb12 cuboctahedra, corners with twelve equivalent PbTa4Pb8 cuboctahedra, edges with eighteen equivalent PbTa4Pb8 cuboctahedra, faces with eight equivalent TaPb12 cuboctahedra, and faces with twelve equivalent PbTa4Pb8 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.33 Å) Ta–Pb bond lengths. Pb is bonded to four equivalent Ta and eight equivalent Pb atoms to form distorted PbTa4Pb8 cuboctahedra that share corners with four equivalent TaPb12 cuboctahedra, corners with fourteen equivalent PbTa4Pb8 cuboctahedra, edges with six equivalent TaPb12 cuboctahedra, edges with twelve equivalent PbTa4Pb8 cuboctahedra, faces with four equivalent TaPb12 cuboctahedra, and faces with sixteen equivalent PbTa4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.18–3.43 Å.
DOI: 10.17188/1655341
title: Materials Data on SrI2O7 by Materials Project

description: SrO7I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.6084/m9.figshare.7694687.v1
title: Database of code smell history

description: This database was generated from the analysis of 255K commits from 324 Android apps by Sniffer.It contains the full history of 180K Android code smells.<br>This is a PostgreSQL database, use the following commands to access it:<br><pre><code>$ sudo su - postgres</code></pre><pre><code>$ psql</code></pre><pre><code>postgres=&gt; CREATE DATABASE tracker;</code></pre><pre><code>postgres=&gt; CREATE USER tracker WITH PASSWORD 'tracker';</code></pre><pre><code>postgres=&gt; GRANT ALL PRIVILEGES ON DATABASE tracker to tracker;</code></pre><pre>$ psql postgres://localhost:5432/tracker -U tracker &lt; Database_Sniffer.sql</pre><pre>$ psql postgres://localhost:5432/tracker -U tracker</pre><pre>tracker=&gt; set SEARCH_PATH to tracker;</pre>
DOI: 10.17188/1655342
title: Materials Data on K2SnHgTe4 by Materials Project

description: K2HgSnTe4 is Hazelwoodite-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.70 Å) and four longer (3.79 Å) K–Te bond lengths. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Hg–Te bond lengths are 2.93 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent HgTe4 tetrahedra. All Sn–Te bond lengths are 2.81 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Hg2+, and one Sn4+ atom.
DOI: 10.6084/m9.figshare.7694687
title: Database of code smell history

description: This database was generated from the analysis of 255K commits from 324 Android apps by Sniffer.It contains the full history of 180K Android code smells.<br>This is a PostgreSQL database, use the following commands to access it:<br><pre><code>$ sudo su - postgres</code></pre><pre><code>$ psql</code></pre><pre><code>postgres=&gt; CREATE DATABASE tracker;</code></pre><pre><code>postgres=&gt; CREATE USER tracker WITH PASSWORD 'tracker';</code></pre><pre><code>postgres=&gt; GRANT ALL PRIVILEGES ON DATABASE tracker to tracker;</code></pre><pre>$ psql postgres://localhost:5432/tracker -U tracker &lt; Database_Sniffer.sql</pre><pre>$ psql postgres://localhost:5432/tracker -U tracker</pre><pre>tracker=&gt; set SEARCH_PATH to tracker;</pre>
DOI: 10.17188/1655343
title: Materials Data on Gd(Cd10Ni)2 by Materials Project

description: Gd(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.45 Å) Gd–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdGdCd10Ni cuboctahedra, and faces with six equivalent CdGdCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.10 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.13 Å. In the second Cd site, Cd is bonded to one Gd, one Ni, and ten Cd atoms to form CdGdCd10Ni cuboctahedra that share corners with fifteen equivalent CdGdCd10Ni cuboctahedra, edges with two equivalent CdGdCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdGdCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Gd and twelve equivalent Cd atoms.
DOI: 10.17188/1655345
title: Materials Data on La3Al2Ga3SnO14 by Materials Project

description: La3Ga3Al2SnO14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.96 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.86 Å) and two longer (1.89 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Al3+ atom to form distorted corner-sharing OLa3Al tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ga3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ga3+, and one Sn4+ atom.
DOI: 10.17188/1655346
title: Materials Data on NaMoAsO6 by Materials Project

description: NaMoO2AsO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom.