cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683488
title: Materials Data on Ga11NO17 by Materials Project

description: (Ga11O17)2N2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga11O17 framework. In the Ga11O17 framework, there are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.15 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.90 Å) and one longer (1.91 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.79 Å) and three longer (1.87 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six GaO6 octahedra. All Ga–O bond lengths are 2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.
DOI: 10.17188/1683489
title: Materials Data on LuGaPt by Materials Project

description: LuPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are one shorter (2.83 Å) and four longer (2.99 Å) Lu–Pt bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.04–3.22 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.67 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Lu and four equivalent Pt atoms.
DOI: 10.17188/1683490
title: Materials Data on CaTcO3 by Materials Project

description: CaTcO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Tc–O bond distances ranging from 2.01–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Tc4+ atoms to form distorted corner-sharing OCa2Tc2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Tc4+ atoms.
DOI: 10.17188/1683491
title: Materials Data on Li6Mn5SbO12 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: 10.5281/zenodo.3497072
title: CROSS-VALIDATION OF FUNCTIONAL MRI and PARANOID-DEPRESSIVE SCALE: BRAIN SIGNATURES FROM MULTIVARIATE ANALYSIS

description: Brain signatures identified by bottom-up unsupervised machine learning: three principal components based on activations yielded from the three kinds of diagnostically relevant stimuli are used in order to produce cross-validation markers which may effectively predict the variance on the level of clinical populations and eventually delineate diagnostic and classification groups. The stimuli represent items from a paranoid-depressive self-evaluation scale, administered simultaneously with functional magnetic resonance imaging (fMRI). We have been able to separate the two investigated clinical entities – schizophrenia and recurrent depression by use of multivariate linear model and principal component analysis. This is a confirmation of the possibility to achieve bottom-up classification of mental disorders, by use of the brain signatures relevant to clinical evaluation tests.
description: {"references": ["Kherif F, Poline JB, Flandin G, Benali H, Simon O, Dehaene S, et al. Multivariate model specification for fMRI data. Neuroimage. 2002;16(4):1068-83."]}
DOI: 10.17188/1683492
title: Materials Data on La2O3 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: 10.5281/zenodo.3497071
title: CROSS-VALIDATION OF FUNCTIONAL MRI and PARANOID-DEPRESSIVE SCALE: BRAIN SIGNATURES FROM MULTIVARIATE ANALYSIS

description: Brain signatures identified by bottom-up unsupervised machine learning: three principal components based on activations yielded from the three kinds of diagnostically relevant stimuli are used in order to produce cross-validation markers which may effectively predict the variance on the level of clinical populations and eventually delineate diagnostic and classification groups. The stimuli represent items from a paranoid-depressive self-evaluation scale, administered simultaneously with functional magnetic resonance imaging (fMRI). We have been able to separate the two investigated clinical entities – schizophrenia and recurrent depression by use of multivariate linear model and principal component analysis. This is a confirmation of the possibility to achieve bottom-up classification of mental disorders, by use of the brain signatures relevant to clinical evaluation tests.
description: {"references": ["Kherif F, Poline JB, Flandin G, Benali H, Simon O, Dehaene S, et al. Multivariate model specification for fMRI data. Neuroimage. 2002;16(4):1068-83."]}
DOI: 10.17188/1683493
title: Materials Data on Li3CoO2F 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: 10.17188/1683494
title: Materials Data on PuAg3 by Materials Project

description: PuAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.07 Å) and six longer (3.54 Å) Pu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Pu and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgPu4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.07 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Ag atoms.
DOI: 10.17188/1683495
title: Materials Data on LiNiPO4 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: 10.17188/1683496
title: Materials Data on CaMg5 by Materials Project

description: CaMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six equivalent MgCa3Mg9 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.39 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca and eight Mg atoms. There are four shorter (3.18 Å) and four longer (3.26 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with nine equivalent CaMg12 cuboctahedra, corners with nine equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with five equivalent MgCa3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å.
DOI: 10.17188/1683497
title: Materials Data on La2MgAl3 by Materials Project

description: MgLa2Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent La and six equivalent Al atoms to form distorted MgLa6Al6 cuboctahedra that share corners with six equivalent MgLa6Al6 cuboctahedra, corners with twelve equivalent AlLa6Mg2Al4 cuboctahedra, edges with six equivalent MgLa6Al6 cuboctahedra, and faces with eighteen equivalent AlLa6Mg2Al4 cuboctahedra. All Mg–La bond lengths are 3.46 Å. All Mg–Al bond lengths are 2.91 Å. La is bonded in a 12-coordinate geometry to three equivalent Mg, four equivalent La, and nine equivalent Al atoms. There are one shorter (3.40 Å) and three longer (3.65 Å) La–La bond lengths. There are six shorter (3.40 Å) and three longer (3.46 Å) La–Al bond lengths. Al is bonded to two equivalent Mg, six equivalent La, and four equivalent Al atoms to form AlLa6Mg2Al4 cuboctahedra that share corners with four equivalent MgLa6Al6 cuboctahedra, corners with fourteen equivalent AlLa6Mg2Al4 cuboctahedra, edges with six equivalent AlLa6Mg2Al4 cuboctahedra, faces with six equivalent MgLa6Al6 cuboctahedra, and faces with twelve equivalent AlLa6Mg2Al4 cuboctahedra. All Al–Al bond lengths are 2.94 Å.
DOI: 10.17188/1683498
title: Materials Data on Mg3Sb by Materials Project

description: Mg3Sb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SbMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sb atoms to form distorted MgMg3Sb3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.21 Å. Sb is bonded to six equivalent Mg atoms to form distorted SbMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1683499
title: Materials Data on Cr2(Hg2O3)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: 10.17188/1683500
title: Materials Data on V3(P2O7)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: 10.17188/1683501
title: Materials Data on Sr2AlCu2MoO7 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: 10.17188/1683503
title: Materials Data on Li6V3P8O29 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: 10.17188/1683504
title: Materials Data on MoP2O7 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: 10.17188/1683505
title: Materials Data on ZrCrAgS4 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: 10.17188/1683506
title: Materials Data on LiCoPO4F 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: 10.17188/1683507
title: Materials Data on Ba2YV3O8 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: 10.17188/1683508
title: Materials Data on Yb3Co4Ge13 by Materials Project

description: Yb3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Yb–Co bond lengths are 3.12 Å. There are four shorter (3.10 Å) and eight longer (3.12 Å) Yb–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ge atoms. All Co–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Yb, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.98 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1683509
title: Materials Data on BaTmFe4O7 by Materials Project

description: BaTmFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (3.24 Å) Ba–O bond lengths. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Tm–O bond lengths. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tm3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1683510
title: Materials Data on LiFeO3 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: 10.17188/1683512
title: Materials Data on V2FeRe by Materials Project

description: V2ReFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2ReFe ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Re and one Fe atom. The V–Re bond length is 2.17 Å. The V–Fe bond length is 2.57 Å. Re is bonded in a linear geometry to two equivalent V atoms. Fe is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1683513
title: Materials Data on Pm2MgRu by Materials Project

description: MgPm2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. All Mg–Pm bond lengths are 3.16 Å. Pm is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ru atoms. All Pm–Ru bond lengths are 3.16 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1683514
title: Materials Data on Mg3Ga by Materials Project

description: Mg3Ga crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with eight equivalent GaMg10 cuboctahedra, corners with fourteen equivalent MgMg8Ga4 cuboctahedra, edges with fourteen MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with two equivalent GaMg10 cuboctahedra, corners with eighteen equivalent MgMg9Ga3 cuboctahedra, edges with four equivalent GaMg10 cuboctahedra, edges with twelve MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra. There are two shorter (3.08 Å) and four longer (3.09 Å) Mg–Mg bond lengths. There are two shorter (3.09 Å) and one longer (3.12 Å) Mg–Ga bond lengths. Ga is bonded to ten Mg atoms to form distorted GaMg10 cuboctahedra that share corners with twelve MgMg8Ga4 cuboctahedra, corners with twelve equivalent GaMg10 cuboctahedra, edges with two equivalent GaMg10 cuboctahedra, edges with eight equivalent MgMg9Ga3 cuboctahedra, faces with two equivalent GaMg10 cuboctahedra, and faces with eighteen MgMg8Ga4 cuboctahedra.
DOI: 10.17188/1683517
title: Materials Data on K2Li(H2N)3 by Materials Project

description: K2Li(NH2)3 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four N3- and six H1+ atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.75–3.01 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six N3- and twelve H1+ atoms. There are four shorter (3.04 Å) and two longer (3.27 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All K–N bond lengths are 2.86 Å. All K–H bond lengths are 3.01 Å. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three K1+, one Li1+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom.
DOI: 10.17188/1683519
title: Materials Data on Y(ZnP)3 by Materials Project

description: Y(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent P3- atoms to form YP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Y–P bond lengths are 2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent YP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent YP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Y3+ and three equivalent Zn2+ atoms to form PY3Zn3 octahedra that share corners with three equivalent PY3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PY3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PY3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.
DOI: 10.17188/1683520
title: Materials Data on As4HN2(ClO3)2 by Materials Project

description: (N2)2H2(As2O3)4(Cl2)2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules; one hydrogen molecule; two As2O3 sheets oriented in the (0, 0, 1) direction; and one N2 sheet oriented in the (0, 0, 1) direction. In each As2O3 sheet, As+4.50+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As+4.50+ atoms. In the N2 sheet, N+2.50- is bonded in a distorted trigonal planar geometry to three equivalent N+2.50- atoms. All N–N bond lengths are 3.08 Å.