cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684290
title: Materials Data on Cs2TlBiBr6 by Materials Project

description: Cs2TlBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.28 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.17 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.88 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Bi3+ atom.
DOI: 10.17188/1684291
title: Materials Data on ZnCr(SiO3)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: 10.17188/1684292
title: Materials Data on Ca3(NiN2)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: 10.17188/1684293
title: Materials Data on Li5Ti2Mn3O10 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: 10.17188/1684294
title: Materials Data on Li3MnCo3O8 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: 10.17188/1684295
title: Materials Data on CoO4 by Materials Project

description: CoO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CoO4 clusters. Co is bonded in a tetrahedral geometry to four O atoms. There are a spread of Co–O bond distances ranging from 1.60–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1684296
title: Materials Data on CoPO4 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: 10.17188/1684297
title: Materials Data on Li2FeSiCO7 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: 10.17188/1684298
title: Materials Data on In2O3 by Materials Project

description: In2O3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.20–2.44 Å. In the second In3+ site, In3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.20–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four equivalent OIn5 square pyramids, corners with seven equivalent OIn5 trigonal bipyramids, corners with four equivalent OIn4 trigonal pyramids, edges with three equivalent OIn5 square pyramids, and a faceface with one OIn5 trigonal bipyramid. In the second O2- site, O2- is bonded to five In3+ atoms to form OIn5 square pyramids that share corners with eight equivalent OIn5 trigonal bipyramids, corners with four equivalent OIn4 trigonal pyramids, edges with four equivalent OIn5 square pyramids, edges with two equivalent OIn5 trigonal bipyramids, and edges with three equivalent OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to five In3+ atoms to form distorted OIn5 trigonal bipyramids that share corners with eight equivalent OIn5 square pyramids, corners with seven equivalent OIn4 trigonal pyramids, edges with two equivalent OIn5 square pyramids, edges with four equivalent OIn5 trigonal bipyramids, and a faceface with one OIn4 trigonal pyramid.
DOI: 10.17188/1684299
title: Materials Data on LiFeSiO4 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: 10.17188/1684300
title: Materials Data on Na4Ni2P(CO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684301
title: Materials Data on LiPWO5 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: 10.17188/1684302
title: Materials Data on Na3YbBr6 by Materials Project

description: Na3YbBr6 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 to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–Br bond distances ranging from 2.95–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.93–3.60 Å. Yb3+ is bonded to six Br1- atoms to form YbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Yb–Br bond distances ranging from 2.86–2.91 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Yb3+ atom. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Yb3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Yb3+ atom.
DOI: 10.17188/1684303
title: Materials Data on Cs19(W2N5)6 by Materials Project

description: Cs19(W2N5)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Cs–N bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.63 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.14 Å. There are two inequivalent W+5.92+ sites. In the first W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. In the second W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent W+5.92+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent W+5.92+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two W+5.92+ atoms.
DOI: 10.17188/1684304
title: Materials Data on CuPdF6 by Materials Project

description: PdCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pd–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom.
DOI: 10.17632/rvyr25n4wx.3
title: Data from: Structure, composition and regeneration of a cloud forest: silviculture alternatives for Podocarpus glomeratus in the community of Pajchanti (Cochabamba, Bolivia)

description: Data of forest inventory in Andean cloud forests for purposes of forest management. Identity, abundance, DBH, and plant height of woody species were measured in 40 plots. All the trees and shrubs &gt; 10 cm DBH were measured. Moreover, the abundance and identity of small seedlings &lt; 10 cm of DBH were also measured. The study was implemented in the community of Pajchanti at 3000 m a.s.l.
DOI: 10.17188/1684305
title: Materials Data on W by Materials Project

description: W is beta Np structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. W is bonded to twelve equivalent W atoms to form a mixture of corner, edge, and face-sharing WW12 cuboctahedra. There are a spread of W–W bond distances ranging from 2.70–3.06 Å.
DOI: 10.17188/1684306
title: Materials Data on KCa7Si3(O4F)3 by Materials Project

description: KCa7Si3(O4F)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to nine O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.32 Å. All K–F bond lengths are 2.68 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent CaO6 pentagonal pyramids. There are three shorter (2.38 Å) and three longer (2.45 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.91 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. There are one shorter (2.39 Å) and one longer (2.54 Å) Ca–F bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, four Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, four Ca2+, and one Si4+ atom. F1- is bonded to one K1+ and four Ca2+ atoms to form a mixture of distorted edge and corner-sharing FKCa4 square pyramids.
DOI: 10.17632/5m3gjb4jcf.1
title: Heat pump COP and EER table for simulation purposes

description: COP and EER variation table for Mitsubishi Zubadan 8 kW PUHZ-SHW80VHA reversible heat pump. Heating supply temperature: 35 grC Cooling supply temperature: 18 grC
DOI: 10.17188/1684307
title: Materials Data on LiTl by Materials Project

description: LiTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 1-coordinate geometry to four Tl atoms. There are one shorter (2.88 Å) and three longer (3.33 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tl atoms. All Tl–Tl bond lengths are 2.99 Å. In the second Tl site, Tl is bonded in a distorted linear geometry to two equivalent Li and three equivalent Tl atoms.
DOI: 10.17188/1684309
title: Materials Data on CeMg by Materials Project

description: CeMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.46 Å) and three longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.46 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.59 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å.
DOI: 10.17188/1684310
title: Materials Data on Li2FeBO4 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: 10.17188/1684311
title: Materials Data on Fe2(SO7)3 by Materials Project

description: FeO6(Fe(SO5)2)3(O2)3 is Tungsten Carbide-like structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two chebi:30649 molecules, six molecular oxygen molecules, and two Fe(SO5)2 clusters. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent SO4 tetrahedra. There is three shorter (1.78 Å) and three longer (1.94 Å) Fe–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17632/chm9f2c588.1
title: Mobilefuge: A low-cost, portable, open source, 3D-printed centrifuge that can be used for purification of saliva samples to detect SARS-CoV2

description: One of the best ways to contain the spread of COVID-19 is frequent testing of as many people as possible and timely isolation of uninfected personnel from infected personnel. However, the cost of massive testing is not affordable in many countries. The existing technologies might not be scalable to offer affordable and timely testing for millions of people. To address this issue, novel testing methods based on Loop-Mediated Isothermal Amplification (LAMP) were proposed that are more sensitive, require less reagents and can work with saliva samples instead of more tedious nasal swabs. As a result, LAMP based protocols can make it possible to drive the cost down to one dollar per test. These LAMP based methods require a centrifuge device, mostly for separation of viral particles from reaction inhibitors in saliva samples. However, centrifuge is neither accessible nor affordable in many resource limited settings, especially during this pandemic situation when normal supply chains are heavily disrupted. To overcome these challenges, we invented a low-cost centrifuge that can be useful for carrying out low-cost LAMP based detection of SARS-Cov2 virus in saliva. The 3D printed centrifuge (Mobilefuge) is portable, robust, stable, safe, easy to build and operate. The Mobilefuge doesn't require soldering or programming skills and can be built without any specialised equipment, yet practical enough for high throughput use. More importantly, Mobilefuge can be powered from widely available USB ports, including mobile phones and associated power supplies. This allows the Mobilefuge to be used even in off-grid and resource limited settings. We believe that our invention will aid the efforts to contain the spread of COVID-19 by lowering the costs of testing equipment. Apart from the COVID-19 testing, the Mobilefuge can have applications in the field of biomedical research and diagnostics.
DOI: 10.17188/1684312
title: Materials Data on Li4Ti2Mn3Cu3O16 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: 10.17188/1684313
title: Materials Data on Sr(TbSe2)2 by Materials Project

description: Sr(TbSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.20–3.54 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tb–Se bond distances ranging from 2.85–2.92 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tb–Se bond distances ranging from 2.83–2.93 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three Tb3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Tb3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Tb3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Tb3+ atoms.