cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682947
title: Materials Data on Sb2IrC3O3F13 by Materials Project

description: IrSb2F13(CO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and two IrSb2F13 clusters. In each IrSb2F13 cluster, Ir5+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–2.10 Å. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. In the second Sb1+ site, Sb1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ir5+ and one Sb1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ir5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ir5+ and one Sb1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom.
DOI: 10.17188/1682948
title: Materials Data on Cr6C3N by Materials Project

description: Cr6C3N crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Cr–C bond length. In the second Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent C4- and two equivalent N3- atoms to form corner-sharing CrC2N2 tetrahedra. Both Cr–C bond lengths are 1.99 Å. Both Cr–N bond lengths are 1.94 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.13 Å) Cr–C bond lengths. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to three C4- and two equivalent N3- atoms. There are two shorter (1.98 Å) and one longer (2.39 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded in a 6-coordinate geometry to six Cr+2.50+ atoms.
DOI: 10.17188/1682949
title: Materials Data on HfTiBe2 by Materials Project

description: Be2HfTi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2HfTi ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Hf and one Ti atom. The Be–Hf bond length is 2.59 Å. The Be–Ti bond length is 2.49 Å. Hf is bonded in a linear geometry to two equivalent Be atoms. Ti is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.6084/m9.figshare.13295831.v2
title: Autism Spectrum Disorder and Asperger Syndrome Question Answering Dataset 1.0

description: A dataset for question-answering used for building an informational Russian language chatbot for the inclusion of people with autism spectrum disorder and Asperger syndrome in particular, based on data from the following website: https://aspergers.ru.
DOI: 10.17188/1682950
title: Materials Data on Ga2CoRh by Materials Project

description: RhCoGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhCoGa2 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to two equivalent Ga atoms. Both Rh–Ga bond lengths are 2.36 Å. Co is bonded in a linear geometry to two equivalent Ga atoms. Both Co–Ga bond lengths are 2.38 Å. Ga is bonded in a linear geometry to one Rh and one Co atom.
DOI: 10.17188/1682951
title: Materials Data on KBH5N by Materials Project

description: KNH2BH3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- and eight H1+ atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.63–3.00 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to two N3- and twelve H1+ atoms. There are one shorter (3.00 Å) and one longer (3.09 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.66–3.06 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is two shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two K1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to two K1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to three K1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to three K1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3- atom.
DOI: 10.17188/1682952
title: Materials Data on U3O10 by Materials Project

description: U3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.87–2.45 Å. In the second U site, U is bonded in a distorted octahedral geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.84–2.43 Å. In the third U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.97–2.34 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two U atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the sixth O site, O is bonded in a water-like geometry to two U atoms. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two U atoms.
DOI: 10.17188/1682954
title: Materials Data on MnSbO4 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: 10.17188/1682955
title: Materials Data on Mn6O5F7 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: 10.17188/1682956
title: Materials Data on Li2MnO2 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: 10.17188/1682957
title: Materials Data on Cu2CO5 by Materials Project

description: Cu2CO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Cu–O bond distances ranging from 1.87–2.53 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Cu–O bond distances ranging from 1.88–2.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.
DOI: 10.17188/1682958
title: Materials Data on K2UMo2O11 by Materials Project

description: K2UMo2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.24 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four MoO4 tetrahedra and an edgeedge with one MoO5 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.42 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form distorted MoO5 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one MoO5 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.45 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fifth O site, O is bonded in an L-shaped geometry to two K atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Mo atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one U, and two equivalent Mo atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one U atom.
DOI: 10.17188/1682959
title: Materials Data on Ce2Al3Si by Materials Project

description: Ce2Al3Si is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to ten Al and two equivalent Si atoms to form a mixture of edge and face-sharing CeAl10Si2 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.22–3.31 Å. Both Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded to eight Al and four equivalent Si atoms to form a mixture of edge and face-sharing CeAl8Si4 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.16–3.27 Å. All Ce–Si bond lengths are 3.21 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are two shorter (2.53 Å) and one longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Ce, one Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.48 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to six Ce, two equivalent Al, and one Si atom. The Al–Si bond length is 2.46 Å. Si is bonded in a 3-coordinate geometry to six Ce and three Al atoms.
DOI: 10.17188/1682960
title: Materials Data on In2Co2O7 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: 10.17188/1682961
title: Materials Data on Sm2Co16Ge by Materials Project

description: Sm2Co16Ge crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.96–3.21 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Co and one Ge atom. There are a spread of Sm–Co bond distances ranging from 2.97–3.31 Å. The Sm–Ge bond length is 3.06 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two Sm, nine Co, and one Ge atom to form a mixture of distorted edge, face, and corner-sharing CoSm2Co9Ge cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.70 Å. The Co–Ge bond length is 2.70 Å. In the second Co site, Co is bonded to three Sm, eight Co, and one Ge atom to form a mixture of edge, face, and corner-sharing CoSm3Co8Ge cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. The Co–Ge bond length is 2.63 Å. In the third Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of edge, face, and corner-sharing CoSm3Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two Sm, nine Co, and one Ge atom to form distorted CoSm2Co9Ge cuboctahedra that share corners with twenty-two CoSm2Co9Ge cuboctahedra, edges with ten CoSm3Co8Ge cuboctahedra, and faces with eighteen CoSm2Co9Ge cuboctahedra. The Co–Co bond length is 2.53 Å. The Co–Ge bond length is 2.59 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Sm, twelve Co, and one Ge atom. The Co–Ge bond length is 2.40 Å. Ge is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms.
DOI: 10.17188/1682962
title: Materials Data on Nd3Ti by Materials Project

description: Nd3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Ti atoms to form distorted NdNd8Ti4 cuboctahedra that share corners with twelve equivalent NdNd8Ti4 cuboctahedra, edges with eight equivalent TiNd12 cuboctahedra, edges with sixteen NdNd8Ti4 cuboctahedra, faces with four equivalent TiNd12 cuboctahedra, and faces with fourteen NdNd8Ti4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.51 Å) Nd–Nd bond lengths. All Nd–Ti bond lengths are 3.50 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent Ti atoms to form NdNd8Ti4 cuboctahedra that share corners with four equivalent NdNd8Ti4 cuboctahedra, corners with eight equivalent TiNd12 cuboctahedra, edges with twenty-four NdNd8Ti4 cuboctahedra, faces with six equivalent TiNd12 cuboctahedra, and faces with twelve NdNd8Ti4 cuboctahedra. All Nd–Ti bond lengths are 3.51 Å. Ti is bonded to twelve Nd atoms to form TiNd12 cuboctahedra that share corners with four equivalent TiNd12 cuboctahedra, corners with eight equivalent NdNd8Ti4 cuboctahedra, edges with eight equivalent TiNd12 cuboctahedra, edges with sixteen equivalent NdNd8Ti4 cuboctahedra, faces with four equivalent TiNd12 cuboctahedra, and faces with fourteen NdNd8Ti4 cuboctahedra.
DOI: 10.17188/1682963
title: Materials Data on V4Co2N by Materials Project

description: V4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent Co atoms. All V–Co bond lengths are 2.35 Å. In the second V site, V is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.54 Å) and two longer (2.82 Å) V–Co bond lengths. Both V–N bond lengths are 2.01 Å. Co is bonded in a 12-coordinate geometry to nine V and three equivalent Co atoms. All Co–Co bond lengths are 2.59 Å. N is bonded to six equivalent V atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1682964
title: Materials Data on Y5Ni2Bi by Materials Project

description: Y5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted YNi4Bi2 octahedra that share corners with six equivalent YNi4Bi2 octahedra, corners with sixteen equivalent YNi3Bi2 trigonal bipyramids, and faces with eight equivalent YNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Y–Ni bond lengths are 3.02 Å. Both Y–Bi bond lengths are 3.41 Å. In the second Y site, Y is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted YNi3Bi2 trigonal bipyramids that share corners with four equivalent YNi4Bi2 octahedra, corners with twelve equivalent YNi3Bi2 trigonal bipyramids, edges with seven equivalent YNi3Bi2 trigonal bipyramids, faces with two equivalent YNi4Bi2 octahedra, and a faceface with one YNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.90 Å) and one longer (2.98 Å) Y–Ni bond lengths. Both Y–Bi bond lengths are 3.31 Å. Ni is bonded in a 8-coordinate geometry to eight Y atoms. Bi is bonded in a distorted q6 geometry to ten Y atoms.
DOI: 10.17188/1682965
title: Materials Data on HfCd by Materials Project

description: HfCd crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to five equivalent Hf and one Cd atom to form HfHf5Cd octahedra that share corners with two equivalent CdHfCd5 octahedra, corners with four equivalent HfHf5Cd octahedra, edges with four equivalent CdHfCd5 octahedra, and edges with eight equivalent HfHf5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.91 Å) and one longer (2.92 Å) Hf–Hf bond lengths. The Hf–Cd bond length is 3.00 Å. Cd is bonded to one Hf and five equivalent Cd atoms to form CdHfCd5 octahedra that share corners with two equivalent HfHf5Cd octahedra, corners with four equivalent CdHfCd5 octahedra, edges with four equivalent HfHf5Cd octahedra, and edges with eight equivalent CdHfCd5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.91 Å) and one longer (2.95 Å) Cd–Cd bond lengths.
DOI: 10.17188/1682966
title: Materials Data on VCN2 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: 10.17188/1682967
title: Materials Data on Y(C2N3)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