cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720586
title: Materials Data on Na2(TaS2)3 by Materials Project

description: Na2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.84 Å) and three longer (2.85 Å) Na–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three equivalent Ta+3.33+ atoms to form a mixture of face, edge, and corner-sharing SNa2Ta3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SNa2Ta3 trigonal bipyramids.
DOI: 10.17188/1720587
title: Materials Data on AsS4N3 by Materials Project

description: N2(SSAs)2(NS)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules, four NS clusters, and four SSAs clusters. In each NS cluster, N1+ is bonded in an L-shaped geometry to two S2- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent N1+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent N1+ atoms. In each SSAs cluster, As5+ is bonded in a 3-coordinate geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.31 Å. S2- is bonded in a 1-coordinate geometry to one As5+ and one S2- atom. The S–S bond length is 2.06 Å.
DOI: 10.17188/1720588
title: Materials Data on Tl3Si by Materials Project

description: Tl3Si is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to four equivalent Tl and four equivalent Si atoms. All Tl–Tl bond lengths are 3.30 Å. All Tl–Si bond lengths are 3.30 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1720591
title: Materials Data on Cs2KSmCl6 by Materials Project

description: Cs2KSmCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent SmCl6 octahedra. All Cs–Cl bond lengths are 4.06 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.70 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Sm3+ atom.
DOI: 10.17188/1720592
title: Materials Data on Sb2O7 by Materials Project

description: Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb and one O atom. The O–O bond length is 2.07 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1720593
title: Materials Data on CeAlGa by Materials Project

description: CeAlGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of face and edge-sharing CeAl6Ga6 cuboctahedra. All Ce–Ga bond lengths are 3.24 Å. All Ce–Al bond lengths are 3.24 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Al atoms. All Ga–Al bond lengths are 2.51 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Ga atoms.
DOI: 10.17188/1720594
title: Materials Data on TaTlO12 by Materials Project

description: TaO12Tl is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight thallium molecules and eight TaO12 clusters. In each TaO12 cluster, Ta is bonded in a cuboctahedral geometry to twelve equivalent O atoms. All Ta–O bond lengths are 2.24 Å. O is bonded in a distorted single-bond geometry to one Ta atom.
DOI: 10.17188/1720595
title: Materials Data on Ac3Cr by Materials Project

description: Ac3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Cr atoms to form distorted AcAc8Cr4 cuboctahedra that share corners with twelve equivalent AcAc8Cr4 cuboctahedra, edges with eight equivalent CrAc12 cuboctahedra, edges with sixteen equivalent AcAc8Cr4 cuboctahedra, faces with four equivalent CrAc12 cuboctahedra, and faces with fourteen equivalent AcAc8Cr4 cuboctahedra. All Ac–Ac bond lengths are 3.76 Å. All Ac–Cr bond lengths are 3.76 Å. Cr is bonded to twelve equivalent Ac atoms to form CrAc12 cuboctahedra that share corners with twelve equivalent CrAc12 cuboctahedra, edges with twenty-four equivalent AcAc8Cr4 cuboctahedra, faces with six equivalent CrAc12 cuboctahedra, and faces with twelve equivalent AcAc8Cr4 cuboctahedra.
DOI: 10.17188/1720596
title: Materials Data on Sm2Si3Pd by Materials Project

description: Sm2PdSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Pd and ten Si atoms to form a mixture of face and edge-sharing SmSi10Pd2 cuboctahedra. Both Sm–Pd bond lengths are 3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.19 Å. In the second Sm site, Sm is bonded to four equivalent Pd and eight Si atoms to form a mixture of face and edge-sharing SmSi8Pd4 cuboctahedra. All Sm–Pd bond lengths are 3.19 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.18 Å. Pd is bonded in a 3-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Pd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sm, two equivalent Pd, and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to six Sm, one Pd, and two equivalent Si atoms.
DOI: 10.17188/1720597
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi8Mg4 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.07 Å. Both Li–Mg bond lengths are 3.06 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with six LiLi10Mg2 cuboctahedra, edges with twelve MgLi8Mg4 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with ten LiLi10Mg2 cuboctahedra, and faces with ten MgLi8Mg4 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the fourth Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with four MgLi8Mg4 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are two shorter (3.03 Å) and two longer (3.04 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi6Mg6 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å.
DOI: 10.17188/1720598
title: Materials Data on Dy2Mn(GeO3)4 by Materials Project

description: Dy2Mn(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.22 Å) and two longer (2.45 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.40 Å) Dy–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.51 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Mn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1720599
title: Materials Data on Ba(SbN2)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: 10.17188/1720600
title: Materials Data on Al2CoO4 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: 10.17188/1720601
title: Materials Data on PdRu by Materials Project

description: PdRu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Pd atoms to form RuPd6Ru6 cuboctahedra that share corners with eighteen equivalent RuPd6Ru6 cuboctahedra, edges with six equivalent RuPd6Ru6 cuboctahedra, edges with twelve equivalent PdPd6Ru6 cuboctahedra, faces with eight equivalent RuPd6Ru6 cuboctahedra, and faces with twelve equivalent PdPd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.75 Å. All Ru–Pd bond lengths are 2.74 Å. Pd is bonded to six equivalent Ru and six equivalent Pd atoms to form PdPd6Ru6 cuboctahedra that share corners with eighteen equivalent PdPd6Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, edges with twelve equivalent RuPd6Ru6 cuboctahedra, faces with eight equivalent PdPd6Ru6 cuboctahedra, and faces with twelve equivalent RuPd6Ru6 cuboctahedra. All Pd–Pd bond lengths are 2.75 Å.
DOI: 10.14457/cu.the.2016.221
title: Fluorescence sensors based on imidazolium for biogenic amines

description: The aim of this work is to design the system for histidine (HD) and histamine (HM) discriminated detection by using the fluorescence sensors including Histamine Blue (HB), imidazole compound (AN) and imidazolium compound (ANI). Firstly, the synthesis of sensors HB, AN and ANI have been achieved. Our first concept was that the combination of sensors HB and ANI discriminated HD and HM by using FRET process. Unfortunately, sensor ANI consisting of a naphthalimide moiety cannot discriminate HD and HM due to a competitive fluorophore against sensor HB. For the second concept, the binding affinity of Cu2+ ion towards the HBHD and HBHM complexes could discriminate the HD and HM detection by using fluorescence technique. The Cu2+ ion bound selectively with HBHD complex and the fluorescent response of HBHD was quenched in the presence of excess Cu2+ ion. Therefore, we successfully discriminated HD and HM by using the combination of sensor HB and Cu2+ ion. Surprisingly, we enabled to apply the fluorescence responses under different guests to construct the logic gates system. Moreover, we have also studied the selectivity of sensors AN and ANI. The results showed that the fluorescence spectra of sensor AN was deeply quenched in the presence of Cu2+ ion. The complex of sensor AN and Cu2+ ion had the log K value for binding affinity of 5.130 with the stoichiometry 1:1. In case of sensor ANI, the fluorescence quenching of sensor ANI was observed in the presence of F- ion. As the binding studies, the log K value of the complex was 3.05 with the binding mode of 1:1. Limit of detection and limit of quantification of F- determination were 0.18 mM and 0.60 mM, respectively. Finally, sensor ANI gave a promising selectivity for F- determination by colorimetric and fluorimetric naked-eye detection.
DOI: 10.14457/cu.the.2016.222
title: Popping mechanism of popped rice

description: This thesis presents the popping mechanism and the influence of temperature on the pore structure of popped rice. We compared the popping process of popped rice with popped corn. When a rice grain/corn kernel was heated by hot air, they exploded into popped products with an emitted characteristic “pop” sound. The thermally stable rice husk with an air-tight interlocking of lemma and palea made rice grain popped at a higher temperature as compared to that of popped corn. The higher popping temperature generated superheated water of higher pressure and greater mass of water involved in the popping process. The high pressure of superheated steam ruptured the rice husk. At this moment, the superheated steam exploded the microscopic starch granules into inter-connected starch balloons with micrometer-thin starch walls. SEM images confirmed larger pore sizes at greater popping temperature. The popped rice expanded about 21 times the grain volume while the popped corn expanded about 13 times the volume of kernel. During the popping process, the transformation of rice and corn did not undergo chemical changes as they only transformed their structures. Due to the higher popping temperature and the greater mass of water involved in the popping process, the popped rice jumped higher into the air with an instantaneous separation of popped rice and its husk.
DOI: 10.17188/1720604
title: Materials Data on Dy5Pt3 by Materials Project

description: Dy5Pt3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.03 Å) and four longer (3.04 Å) Dy–Pt bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.90–3.30 Å. In the third Dy site, Dy is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.90–3.30 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Dy atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.14457/cu.the.2016.223
title: Thermal exchange from Bangkok subsoil to household air conditioner

description: The demand of energy is increasing at present, so the alternative way of energy management is to reduce energy consumption. Geothermal Heat Pump (GHP) has been widely used in many countries since the World War II to reduce electricity consumption. In Thailand, a systematic installation of GHP was first established in Bangkok. The objectives are to investigate analyze subsurface temperature in study area; to compare soil profiles of Bangkok with the study area and to compare energy saving between normal air-conditioner and GHP. The research work commences with drilling 2 boreholes with the length of about 50 meters. The high-quality PVC pipes were inserted into these holes. The pipes were connected and drilled with 100 meters length without any leakage. The Japanese – made GHP system was established at a small room in Parot Racha Building, Chulalongkorn University. The result displays that subsurface temperatures in a short – term measurement at the depths of 0 to 50 meters fall within the average range of about 29 to 30 °C. The result also shows that the inlet temperature flowing to the GHP is lower than the outlet temperature about at 1.5 °C. The result of the long – term measurement indicates that subsurface temperatures at depth of 1.5 to 8 meters are more constant (29 to 30°C) and lower than the outside air temperatures throughout the whole 2 years. The constant underground temperature condition is useful because the electricity consumption is greatly reduced. When GHP was adopted in the room along with the normal air-condition, it is found that electricity consumption can be reduced a little more than 30 %. Additionally, it is recognized that high humidity greatly decrease efficiency of GHP and increase electricity consumption. The study on subsurface geology of Bangkok reveals that the underground condition of thick sequences of un- to semi- consolidated sediments can be one of the parameters which affects the successful application of GHP.
DOI: 10.17188/1720605
title: Materials Data on Li2FeP2HO8 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: 10.17188/1720606
title: Materials Data on Mn12O7F17 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: 10.14457/cu.the.2016.224
title: Development of microfluidic paper-based analytical device for determination of creatinine in urine samples

description: The simple, low-cost and portable microfluidic paper-based analytical devices (µPADs) for colorimetric determination of creatinine in urine samples were developed. The methodology was based on Jaffé reaction between the creatinine and picric acid in alkaline medium generating a colorimetric creatinine-alkaline picrate complex. The product exhibits an orange color which is clearly visible on µPADs. The color intensity of the complex which is indicative of the concentration of creatinine is then quantitatively determined using ImageJ software. Various experimental parameters were optimized, i.e., concentration of picric acid, concentration of sodium hydroxide, and reaction time, and the best analytical performance was achieved with 0.04 M picric acid, 2 M sodium hydroxide, and 25 minutes of reaction time. Under the optimum conditions, a wide linear range was obtained in the range of 0.2 – 1 mM with a limit of detection (LOD) and a limit of quantitation (LOQ) of 0.08 mM and 0.26 mM, respectively. Moreover, this method provided a selective determination of creatinine and showed a good reproducibility with a precision of 2.85, 1.10 and 1.64 %RSD for the detection of creatinine at 0.2, 0.6 and 1 mM, respectively. The accuracy of the proposed method was not significantly different from the standard Jaffé method by a paired t-test at 95% confidence interval. Finally, the developed devices were successfully applied for the determination of creatinine in urine samples with %recoveries in the range of 91.06-102.86%.