cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684253
title: Materials Data on LiFePO4 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: 10.17188/1684254
title: Materials Data on Hf2MgRe by Materials Project

description: MgHf2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHf2Re ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.27 Å. Hf is bonded in a distorted linear geometry to one Mg and one Re atom. The Hf–Re bond length is 2.28 Å. Re is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1684255
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1684256
title: Materials Data on La2MoO5 by Materials Project

description: La2MoO5 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.65 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.63 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. There are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.01 Å. In the second Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.04 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent LaO7 pentagonal bipyramids and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.91–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mo4+ atom to form distorted OLa3Mo tetrahedra that share corners with eight OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and edges with four OLa3Mo tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with eight OLa3Mo tetrahedra, corners with two equivalent OLa2Mo2 trigonal pyramids, and edges with four OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Mo4+ atom to form distorted OLa3Mo tetrahedra that share corners with eight OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and edges with four OLa3Mo tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo4+ atoms. In the sixth O2- site, O2- is bonded to two La3+ and two equivalent Mo4+ atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with eight OLa3Mo tetrahedra and an edgeedge with one OLa2Mo2 trigonal pyramid.
DOI: 10.17188/1684257
title: Materials Data on CaV2O4 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: 10.17188/1684258
title: Materials Data on IrN7ClO6 by Materials Project

description: IrNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitric acid molecules, and two IrNCl clusters. In each IrNCl cluster, Ir4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Ir–N bond length is 1.74 Å. The Ir–Cl bond length is 2.65 Å. N+1.29+ is bonded in a single-bond geometry to one Ir4+ atom. Cl1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1684259
title: Materials Data on Zn3Cr12(GaSe12)2 by Materials Project

description: Cr12Zn3(GaSe12)2 is beta indium sulfide-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with three ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.58 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with five ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.56 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Zn–Se bond lengths are 2.48 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–Se bond lengths are 2.49 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are two shorter (2.47 Å) and two longer (2.50 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with ten SeCr3Ga trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with nine SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with two equivalent SeCr3Ga tetrahedra, corners with four SeZnCr3 trigonal pyramids, and edges with three SeCr3Ga trigonal pyramids.
DOI: 10.17188/1684260
title: Materials Data on DySiRh by Materials Project

description: DyRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Dy–Rh bond distances ranging from 2.97–3.33 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.02 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.49–2.60 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Rh atoms.
DOI: 10.17632/45xzvj8c35.1
title: Data Set for Effect of Soil Nutrient Sources on Pepper

description: Capsicum annuum fruits are rich in most micronutrients needed in meeting up with the daily allowances paramount in maintaining a healthy living. The genes responsible for the expression of all these traits are inherent in the DNA of Capsicum annuum varieties or cultivars. For optimal expression of these genes, the perfect environment, agronomy and other related factors must be maintained. Liaven et al., (2008) found that amounts and characteristics of pepper fruits from plants cultivated in soil supplemented with manure were generally better than those from plants grown in soil only. Manure application has been one of the agronomic practices adopted by farmers to ensure optimal production. Better taste, greater satisfaction and higher quality standards, represents consumers motive for the acquisition of pepper fruits (Heaton, 2001). Knowledge of the potential impacts of different manure sources on pepper morphology, yield and fruits quality will be paramount. It will go a long way in suggesting to agriculturists, breeders and potential consumers of pepper products, the perfect condition for the expression of these genes which are highly influenced by the environment. Production of pepper fruits of high nutritional value will contribute immensely in meeting up with the daily allowances of micronutrients as pepper fruits are consumed severally in diets on daily basis. The aim of this study is to evaluate the agro-morphological and biochemical composition of four cultivars of Capsicum annuum fruits (Shombo, Tatase, Ataragu and Nsukka yellow pepper) grown with different nutrient sources. Poultry mixture: This was done in the same ratio as the nursery medium, prepared with top soil, poultry droppings and run-off soil mixed in the ratio 3:2:1, respectively and allowed to cure for a period of seven (7) days. Pig mixture: This was prepared with top soil, pig droppings and run-off soil mixed in the ratio 3:2:1 respectively and left to cure for seven (7) days. Goat mixture: This was also prepared with top soil, goat droppings and run-off soil mixed in the ratio 3:2:1 respectively and allowed to cure for a period of seven (7) days NPK application: 30 grams of NPK 20:10:10 was applied two weeks after transplanting using the ring method of application (Olatunji and Agele, 2015). Preparation of control: Top soil and run-off soil mixed in the ratio 3:1 formed the control.
DOI: 10.17188/1684261
title: Materials Data on Na2CoO3 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: 10.17188/1684263
title: Materials Data on Dy2Br2O by Materials Project

description: Dy2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Dy2OBr2 cluster. Dy is bonded in a linear geometry to one O and one Br atom. The Dy–O bond length is 2.06 Å. The Dy–Br bond length is 2.61 Å. O is bonded in a linear geometry to two equivalent Dy atoms. Br is bonded in a single-bond geometry to one Dy atom.
DOI: 10.17632/tsmh3td2ps.1
title: Understanding the Links Between Inferring Mental States, Empathy, and Burnout in Medical Contexts

description: It is generally accepted that empathy should be the basis of patient care. However, this ideal may be unrealistic if healthcare professionals suffer adverse effects when engaging in empathy. The aim of this study is to explore the effect of inferring mental states and different components of empathy (perspective-taking; empathic concern; personal distress) in burnout dimensions (emotional ex-haustion; depersonalization; personal accomplishment). A total of 184 healthcare professionals participated in the study (23% male, Mage = 44.60; SD = 10.46). We measured participants’ em-pathy, the inference of mental states of patients, and burnout. Correlation analyses showed that inferring mental states was positively associated with perspective-taking and with empathic con-cern, but uncorrelated with personal distress. Furthermore, emotional exhaustion was related to greater levels of personal distress and greater levels of inferences of mental states. Depersonalization was associated with greater levels of personal distress and lower levels of empathic concern. Per-sonal accomplishment was associated with the inference of mental states in patients, lower levels of personal distress, and perspective-taking. These results provide a better understanding of how different components of empathy and mental state inferences may preserve or promote healthcare professionals’ burnout.
DOI: 10.17188/1684264
title: Materials Data on CoBC8(OF2)5 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: 10.17188/1684265
title: Materials Data on MgGaCu2 by Materials Project

description: MgCu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgCu2Ga ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.59 Å. Cu is bonded in a linear geometry to one Mg and one Ga atom. The Cu–Ga bond length is 2.37 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17632/r39n8sxyzr.4
title: The unexplored duality of poverty: cognitive costs and specialized adaptation. The unexplored duality of poverty: cognitive costs and specialized adaptation. A lab-in-the-field experiment approach.

description: To replicate the results, download all files from the /input folder. If necessary, create the /input and /output folder locally on your computer. Then download the .Rmd file and run all the script.
DOI: 10.17188/1684266
title: Materials Data on NiP by Materials Project

description: NiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five P2- atoms to form distorted NiP5 square pyramids that share corners with four equivalent NiP6 octahedra, corners with two equivalent NiP5 square pyramids, edges with two equivalent NiP6 octahedra, and edges with three equivalent NiP5 square pyramids. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–P bond distances ranging from 2.24–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted NiP6 octahedra that share corners with eight equivalent NiP5 square pyramids, edges with four equivalent NiP5 square pyramids, and faces with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the third Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.29 Å. There are three inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the third P2- site, P2- is bonded in a 7-coordinate geometry to five Ni2+ atoms.
DOI: 10.17188/1684267
title: Materials Data on BaBi2(IO)2 by Materials Project

description: BaBi2(OI)2 crystallizes in the tetragonal I-4m2 space group. The structure is two-dimensional and consists of two BaBi2(OI)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BaO4 tetrahedra. All Ba–O bond lengths are 2.61 Å. Bi2+ is bonded in a distorted water-like geometry to two equivalent O2- and four equivalent I1- atoms. Both Bi–O bond lengths are 2.46 Å. All Bi–I bond lengths are 3.38 Å. O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Bi2+ atoms. I1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.
DOI: 10.17188/1684268
title: Materials Data on Dy2(MoO4)3 by Materials Project

description: Dy2(MoO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.45 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.46 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent DyO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one DyO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent DyO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom.
DOI: 10.17188/1684269
title: Materials Data on Ta3AlB8 by Materials Project

description: Ta3AlB8 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to twelve B+1.50- atoms to form TaB12 cuboctahedra that share edges with six equivalent TaB12 cuboctahedra, edges with six equivalent AlB12 cuboctahedra, a faceface with one AlB12 cuboctahedra, and faces with seven TaB12 cuboctahedra. There are six shorter (2.41 Å) and six longer (2.53 Å) Ta–B bond lengths. In the second Ta3+ site, Ta3+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.44 Å. Al3+ is bonded to twelve equivalent B+1.50- atoms to form AlB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent AlB12 cuboctahedra. All Al–B bond lengths are 2.41 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ta3+, three equivalent Al3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Ta3+ and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.
DOI: 10.17188/1684270
title: Materials Data on Sm2NiGe3 by Materials Project

description: Sm2NiGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Ni and ten Ge atoms to form a mixture of edge and face-sharing SmNi2Ge10 cuboctahedra. Both Sm–Ni bond lengths are 3.09 Å. There are a spread of Sm–Ge bond distances ranging from 3.19–3.30 Å. In the second Sm site, Sm is bonded to four equivalent Ni and eight Ge atoms to form a mixture of edge and face-sharing SmNi4Ge8 cuboctahedra. All Sm–Ni bond lengths are 3.22 Å. There are a spread of Sm–Ge bond distances ranging from 3.03–3.20 Å. Ni is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.30 Å) and two longer (2.32 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Ni, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Ni, and two equivalent Ge atoms.
DOI: 10.17188/1684271
title: Materials Data on Na6MnO4 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