cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737320
title: Materials Data on Mg3Si4O13 by Materials Project

description: (Mg3Si4O12)2O2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two water molecules and one Mg3Si4O12 sheet oriented in the (0, 0, 1) direction. In the Mg3Si4O12 sheet, 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 equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.11 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. 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 four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1737321
title: Materials Data on ZnPd2 by Materials Project

description: Pd2Zn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to five equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.64–2.92 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.77 Å. Zn is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1737322
title: Materials Data on Sm3TlTe6 by Materials Project

description: SmSm2TlTe4(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two samarium molecules; four tellurium molecules; and one Sm2TlTe4 sheet oriented in the (0, 0, 1) direction. In the Sm2TlTe4 sheet, Sm3+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Sm–Te bond lengths are 2.88 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.43 Å. Te2- is bonded in a 1-coordinate geometry to one Sm3+, one Tl3+, and one Te2- atom. The Te–Te bond length is 3.01 Å.
DOI: 10.17188/1737323
title: Materials Data on Li6Ca12W4N16O3 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: 10.17188/1737325
title: Materials Data on BaBiBrO2 by Materials Project

description: BaBiO2Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.69 Å. There are two shorter (3.46 Å) and two longer (3.61 Å) Ba–Br bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent BrBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent BrBa4 tetrahedra.
DOI: 10.17188/1737326
title: Materials Data on SrLaScO4 by Materials Project

description: SrLaScO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.91 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, four equivalent La3+, and one Sc3+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Sc3+ atom to form distorted OSr4LaSc octahedra that share corners with sixteen OSr2La2Sc2 octahedra, edges with four equivalent OSr4LaSc octahedra, and faces with four equivalent OSr2La2Sc2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Sc2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°.
DOI: 10.17188/1737328
title: Materials Data on Nd12Co6Pb by Materials Project

description: Nd12Co6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to three equivalent Co and one Pb atom. There are one shorter (2.77 Å) and two longer (2.97 Å) Nd–Co bond lengths. The Nd–Pb bond length is 3.66 Å. Co is bonded in a 2-coordinate geometry to six equivalent Nd and one Co atom. The Co–Co bond length is 2.23 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1737329
title: Materials Data on NClO3 by Materials Project

description: ClONO2 is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ammonia molecules and three ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1737330
title: Materials Data on CaCr2O4 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: 10.17188/1737331
title: Materials Data on Cs4Ge(PS3)4 by Materials Project

description: Cs4Ge(PS3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–4.10 Å. Ge2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.27 Å) Ge–S bond lengths. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.17 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (1.98 Å) and one longer (2.22 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Ge2+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ge2+, and one P+4.50+ atom.
DOI: 10.17188/1737333
title: Materials Data on Li2Cu4S3 by Materials Project

description: Li2Cu4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Li–S bond distances ranging from 2.46–3.04 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Li–S bond distances ranging from 2.62–2.99 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms.
DOI: 10.17188/1737334
title: Materials Data on Pr2GeRh3 by Materials Project

description: Pr2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to four equivalent Pr, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.13 Å) and three longer (3.43 Å) Pr–Pr bond lengths. There are three shorter (3.00 Å) and six longer (3.25 Å) Pr–Rh bond lengths. All Pr–Ge bond lengths are 3.33 Å. Rh is bonded to six equivalent Pr, four equivalent Rh, and two equivalent Ge atoms to form distorted RhPr6Ge2Rh4 cuboctahedra that share corners with four equivalent GePr6Rh6 cuboctahedra, corners with fourteen equivalent RhPr6Ge2Rh4 cuboctahedra, edges with six equivalent RhPr6Ge2Rh4 cuboctahedra, faces with six equivalent GePr6Rh6 cuboctahedra, and faces with twelve equivalent RhPr6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. Both Rh–Ge bond lengths are 2.62 Å. Ge is bonded to six equivalent Pr and six equivalent Rh atoms to form distorted GePr6Rh6 cuboctahedra that share corners with six equivalent GePr6Rh6 cuboctahedra, corners with twelve equivalent RhPr6Ge2Rh4 cuboctahedra, edges with six equivalent GePr6Rh6 cuboctahedra, and faces with eighteen equivalent RhPr6Ge2Rh4 cuboctahedra.
DOI: 10.5281/zenodo.4498422
title: Data for ED2 fire scenarios

description: The folder consists of inputs data necessary to run ED2 model for fire scenarios
DOI: 10.17188/1737335
title: Materials Data on Tb2RuRh by Materials Project

description: Tb2RuRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Tb–Ru bond lengths are 2.96 Å. All Tb–Rh bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.5281/zenodo.4498421
title: Data for ED2 fire scenarios

description: The folder consists of inputs data necessary to run ED2 model for fire scenarios
DOI: 10.17188/1737336
title: Materials Data on Li3V3P8O29 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: 10.17188/1737338
title: Materials Data on NaYF4 by Materials Project

description: NaYF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.58 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.31–2.42 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.31–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.32–2.41 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the fourth F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the fifth F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the seventh F1- site, F1- is bonded to one Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing FNaY3 tetrahedra. In the eighth F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing FNaY3 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Y2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing FNaY3 tetrahedra.
DOI: 10.17188/1737339
title: Materials Data on Ce2(SO6)3 by Materials Project

description: Ce2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 1.88–2.42 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.45 Å) and two longer (1.52 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ce and one O atom. The O–O bond length is 1.81 Å. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two O atoms. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1737340
title: Materials Data on Tl3FeF6 by Materials Project

description: FeTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent FeF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.28 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.65 Å. F1- is bonded in a 2-coordinate geometry to one Fe3+ and five Tl1+ atoms.
DOI: 10.17188/1737341
title: Materials Data on K2Na2Nd4Nb2O13 by Materials Project

description: K2Na2Nd4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent NdO7 pentagonal bipyramids. There are two shorter (2.31 Å) and three longer (2.35 Å) Na–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, an edgeedge with one NdO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.86–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Nd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Nd3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Nd3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight ONaNd2Nb tetrahedra and edges with two equivalent ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Nd3+, and one Nb5+ atom to form distorted corner-sharing ONaNd2Nb tetrahedra. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1737343
title: Materials Data on NpCuPO by Materials Project

description: NpCuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Np–P bond lengths are 2.98 Å. All Np–O bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.37 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Np4+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Np4+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra.
DOI: 10.17188/1737344
title: Materials Data on Fe2(MoO4)3 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: 10.17188/1737345
title: Materials Data on TiWO4 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: 10.17188/1737347
title: Materials Data on Li5VCr3O8 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