cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685611
title: Materials Data on NaCa2Fe5(SiO3)8 by Materials Project

description: NaCa2Fe5(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.54 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. There are three inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (1.91 Å) and four longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.20+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1685612
title: Materials Data on YMnCo by Materials Project

description: YMnCo crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Mn and six equivalent Co atoms. There are two shorter (3.04 Å) and four longer (3.05 Å) Y–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.11 Å) Y–Co bond lengths. Mn is bonded to six equivalent Y, two equivalent Mn, and four equivalent Co atoms to form distorted MnY6Mn2Co4 cuboctahedra that share corners with eight equivalent CoY6Mn4Co2 cuboctahedra, corners with ten equivalent MnY6Mn2Co4 cuboctahedra, edges with six equivalent MnY6Mn2Co4 cuboctahedra, faces with six equivalent MnY6Mn2Co4 cuboctahedra, and faces with twelve equivalent CoY6Mn4Co2 cuboctahedra. Both Mn–Mn bond lengths are 2.66 Å. All Mn–Co bond lengths are 2.59 Å. Co is bonded to six equivalent Y, four equivalent Mn, and two equivalent Co atoms to form CoY6Mn4Co2 cuboctahedra that share corners with eight equivalent MnY6Mn2Co4 cuboctahedra, corners with ten equivalent CoY6Mn4Co2 cuboctahedra, edges with six equivalent CoY6Mn4Co2 cuboctahedra, faces with six equivalent CoY6Mn4Co2 cuboctahedra, and faces with twelve equivalent MnY6Mn2Co4 cuboctahedra. Both Co–Co bond lengths are 2.60 Å.
DOI: 10.17188/1685613
title: Materials Data on Nb3Pd by Materials Project

description: Nb3Pd crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Pd atoms. Both Nb–Nb bond lengths are 2.92 Å. Both Nb–Pd bond lengths are 2.79 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.81 Å. Pd is bonded to four equivalent Nb atoms to form distorted edge-sharing PdNb4 cuboctahedra.
DOI: 10.17188/1685614
title: Materials Data on Li2FeF4 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.4485931
title: Data for: Geometrical parameters for musculoskeletal modeling of hand

description: Dataset to be linked with not yet published manuscript "Geometrical parameters for<br> musculoskeletal modeling of hand" In musculoskeletal modelling, parameters identification, such as the exact position and trajectories of muscle attachments, is a crucial issue. The main goal of this study was to calculate the position, attachment dimensions and cross section areas of twenty-five extrinsic and intrinsic hand muscle complexes. We integrated measurements taken from cadaveric preparations, magnetic resonance imaging and mathematical theory. Sixteen cadaveric preparations were dissected to draw up the anatomical maps including the position of muscle attachments, dimensions, shapes, cross section areas and variations. The magnetic resonance imaging of cadaveric upper extremity was performed to reconstruct the geometry of all bones and hand muscles. Using these outcomes, the muscle attachments and cross section areas were extracted and verified using the obtained morphological and morphometric analysis. The exact trajectories of muscle lines of action were computed using the modified weighted k-means method and Hungary algorithm. This work introduces a new approach to acquiring musculoskeletal modelling data in general and contributes extensive dataset to the hand musculature modelling in particular. <strong>Acknowledgments</strong> This work was supported by the project n. 182 “Obstetrics 2.0 - Virtual models for the prevention of injuries during childbirth” realised within the frame of the Program INTERREG V-A: Cross- border cooperation between the Czech Republic and the Federal State of Germany Bavaria, Aim European Cross-border cooperation 2014-2020. The realisation is supported by financial means of the European Regional Development Fund (85 % of the costs) and the state budget of the Czech Republic (5 %). KI is part-funded by project No. CZ.02.1.01/0.0/0.0/16_019/0000787 “Fighting INfectious Diseases“, awarded by the Ministry of Education, Youth and Sports of the Czech Republic, financed from The European Regional Development Fund.
DOI: 10.17188/1685615
title: Materials Data on LaMg6B by Materials Project

description: Mg6LaB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent La atoms. There are four shorter (3.04 Å) and two longer (3.05 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.26 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.44 Å. Both Mg–La bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. La is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent B atoms. Both La–B bond lengths are 2.85 Å. B is bonded in a bent 120 degrees geometry to two equivalent La atoms.
DOI: 10.5281/zenodo.3685621
title: Data for: Geometrical parameters for musculoskeletal modeling of hand

description: Dataset to be linked with not yet published manuscript "Geometrical parameters for<br> musculoskeletal modeling of hand" In musculoskeletal modelling, parameters identification, such as the exact position and trajectories of muscle attachments, is a crucial issue. The main goal of this study was to calculate the position, attachment dimensions and cross section areas of twenty-five extrinsic and intrinsic hand muscle complexes. We integrated measurements taken from cadaveric preparations, magnetic resonance imaging and mathematical theory. Sixteen cadaveric preparations were dissected to draw up the anatomical maps including the position of muscle attachments, dimensions, shapes, cross section areas and variations. The magnetic resonance imaging of cadaveric upper extremity was performed to reconstruct the geometry of all bones and hand muscles. Using these outcomes, the muscle attachments and cross section areas were extracted and verified using the obtained morphological and morphometric analysis. The exact trajectories of muscle lines of action were computed using the modified weighted k-means method and Hungary algorithm. This work introduces a new approach to acquiring musculoskeletal modelling data in general and contributes extensive dataset to the hand musculature modelling in particular. <strong>Acknowledgments</strong> This work was supported by the project n. 182 “Obstetrics 2.0 - Virtual models for the prevention of injuries during childbirth” realised within the frame of the Program INTERREG V-A: Cross- border cooperation between the Czech Republic and the Federal State of Germany Bavaria, Aim European Cross-border cooperation 2014-2020. The realisation is supported by financial means of the European Regional Development Fund (85 % of the costs) and the state budget of the Czech Republic (5 %). KI is part-funded by project No. CZ.02.1.01/0.0/0.0/16_019/0000787 “Fighting INfectious Diseases“, awarded by the Ministry of Education, Youth and Sports of the Czech Republic, financed from The European Regional Development Fund.
DOI: 10.17188/1685616
title: Materials Data on MnAl2Cu by Materials Project

description: MnCuAl2 is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Mn–Al bond lengths are 2.59 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Cu atoms.
DOI: 10.17188/1685617
title: Materials Data on Er2S3 by Materials Project

description: Er2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.73–2.79 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Er3+ atoms.
DOI: 10.17188/1685619
title: Materials Data on K4Ba2SnSb4 by Materials Project

description: K4Ba2SnSb4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.90 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.45–3.69 Å. In the third K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.44–3.68 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.73 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six KSb4 tetrahedra and edges with three KSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.90 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom.
DOI: 10.17188/1685620
title: Materials Data on KRb2InF6 by Materials Project

description: Rb2KInF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to eight F1- atoms. There are four shorter (3.05 Å) and four longer (3.28 Å) Rb–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (2.56 Å) and four longer (2.57 Å) K–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (2.10 Å) and four longer (2.11 Å) In–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one In3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one In3+ atom.
DOI: 10.17188/1685621
title: Materials Data on Fe2C2O7 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: 10.17188/1685622
title: Materials Data on CaYbIn2 by Materials Project

description: CaYbIn2 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 In atoms. All Ca–In bond lengths are 3.33 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Yb–In bond lengths are 3.33 Å. In is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.
DOI: 10.17188/1685623
title: Materials Data on NaAs by Materials Project

description: NaAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Na–As bond distances ranging from 3.04–3.17 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Na–As bond distances ranging from 3.08–3.26 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms.
DOI: 10.17188/1685625
title: Materials Data on Mg5Hg by Materials Project

description: Mg5Hg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with five MgMg4Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.27 Å. Both Mg–Hg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Hg atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Hg bond length is 3.09 Å. In the third Mg site, Mg is bonded to four Mg and two equivalent Hg atoms to form distorted MgMg4Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with four MgMg10Hg2 cuboctahedra, and faces with two equivalent MgMg4Hg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Hg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with twelve MgMg4Hg2 cuboctahedra, edges with seven MgMg10Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and one longer (3.21 Å) Mg–Hg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.06 Å. Hg is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1685626
title: Materials Data on Mg3Ti4 by Materials Project

description: Mg3Ti4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve TiMg9Ti3 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg9Ti3 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine equivalent Mg and three equivalent Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg9Ti3 cuboctahedra, faces with nine equivalent MgMg4Ti8 cuboctahedra, and faces with eleven TiMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.09 Å. In the second Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with seven TiMg9Ti3 cuboctahedra, edges with eleven equivalent MgMg4Ti8 cuboctahedra, faces with seven equivalent MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg9Ti3 cuboctahedra. There are two shorter (2.86 Å) and four longer (2.95 Å) Ti–Ti bond lengths.
DOI: 10.17188/1685627
title: Materials Data on Fe4Te3Se by Materials Project

description: (FeTe)2Fe2TeSe crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeSe sheet oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In the Fe2TeSe sheet, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.58 Å. Both Fe–Se bond lengths are 2.41 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the FeTe sheet, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. All Fe–Te bond lengths are 2.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Fe2+ atoms.
DOI: 10.17188/1685628
title: Materials Data on PrThN2 by Materials Project

description: ThPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to six N atoms to form ThN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with four equivalent ThN6 octahedra, and edges with eight equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Th–N bond lengths. Pr is bonded to six N atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Pr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Pr atoms to form a mixture of edge and corner-sharing NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Th and four equivalent Pr atoms to form NPr4Th2 octahedra that share corners with six equivalent NPr4Th2 octahedra and edges with twelve NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685629
title: Materials Data on Li2CrFe(PO4)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