cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676222
title: Materials Data on BaNiO3 by Materials Project

description: BaNiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) Ba–O bond lengths. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1676223
title: Materials Data on CeMg by Materials Project

description: CeMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share edges with four equivalent CeCe4Mg8 cuboctahedra, edges with six equivalent MgCe8Mg4 cuboctahedra, faces with two equivalent MgCe8Mg4 cuboctahedra, and faces with four equivalent CeCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.31–3.53 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ce atoms. There are one shorter (3.13 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.32–3.48 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to seven Mg and five Ce atoms. There are a spread of Ce–Ce bond distances ranging from 2.70–3.74 Å. In the second Ce site, Ce is bonded to eight Mg and four equivalent Ce atoms to form CeCe4Mg8 cuboctahedra that share edges with four equivalent MgCe8Mg4 cuboctahedra, edges with six equivalent CeCe4Mg8 cuboctahedra, faces with two equivalent CeCe4Mg8 cuboctahedra, and faces with four equivalent MgCe8Mg4 cuboctahedra.
DOI: 10.17188/1676224
title: Materials Data on Tm4Rh by Materials Project

description: Tm4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tm4Rh clusters. Tm is bonded in a single-bond geometry to one Rh atom. The Tm–Rh bond length is 2.56 Å. Rh is bonded in a tetrahedral geometry to four equivalent Tm atoms.
DOI: 10.17188/1676225
title: Materials Data on K2GaAgCl6 by Materials Project

description: K2AgGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All K–Cl bond lengths are 3.62 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.71 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.41 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Ga3+ atom.
DOI: 10.17188/1676226
title: Materials Data on NaYb3GeS7 by Materials Project

description: NaYb3GeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form face-sharing NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.74–2.77 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.34 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.34 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.34 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.23 Å) Ge–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three Yb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Yb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Yb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ge4+ atom.
DOI: 10.17188/1676227
title: Materials Data on GaN 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: 10.17188/1676228
title: Materials Data on Fe5Cu2(PO4)6 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: 10.17188/1676229
title: Materials Data on LuAu4 by Materials Project

description: LuAu4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Au atoms to form a mixture of edge and face-sharing LuAu12 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.02 Å) Lu–Au bond lengths. Au is bonded to three equivalent Lu atoms to form a mixture of distorted corner and edge-sharing AuLu3 cuboctahedra.
DOI: 10.17188/1676230
title: Materials Data on Zr6Ni23 by Materials Project

description: Zr6Ni23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.89 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Zr and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.33–2.54 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. In the third Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form a mixture of corner and face-sharing NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Zr and ten Ni atoms. All Ni–Ni bond lengths are 2.74 Å.
DOI: 10.17188/1676231
title: Materials Data on Rb3CrF6 by Materials Project

description: Rb3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are four shorter (2.79 Å) and two longer (3.01 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.76–2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.75–2.99 Å. Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.95–1.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr3+ atom.
DOI: 10.17188/1676233
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: 10.17188/1676234
title: Materials Data on Sm4CdPt by Materials Project

description: Sm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Sm–Pt bond lengths are 2.92 Å. All Sm–Cd bond lengths are 3.52 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Sm–Pt bond lengths are 2.91 Å. Both Sm–Cd bond lengths are 3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Sm–Pt bond lengths are 3.61 Å. Both Sm–Cd bond lengths are 3.35 Å. Pt is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.
DOI: 10.17188/1676235
title: Materials Data on Na3Ti by Materials Project

description: Na3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with twelve equivalent NaNa8Ti4 cuboctahedra, edges with eight equivalent TiNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ti4 cuboctahedra, faces with four equivalent TiNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Ti4 cuboctahedra. All Na–Na bond lengths are 3.47 Å. All Na–Ti bond lengths are 3.47 Å. Ti is bonded to twelve equivalent Na atoms to form TiNa12 cuboctahedra that share corners with twelve equivalent TiNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Ti4 cuboctahedra, faces with six equivalent TiNa12 cuboctahedra, and faces with twelve equivalent NaNa8Ti4 cuboctahedra.
DOI: 10.17188/1676236
title: Materials Data on Cs2SrV4O12 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: 10.17188/1676237
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with five equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–80°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent MnF6 octahedra and corners with five equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–F bond distances ranging from 2.15–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids.
DOI: 10.17188/1676238
title: Materials Data on Li2MgBi by Materials Project

description: Li2MgBi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Li bond lengths are 3.08 Å. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Bi atoms to form distorted edge-sharing LiLi4Bi4 tetrahedra. All Li–Bi bond lengths are 3.08 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Bi atoms. All Mg–Bi bond lengths are 3.08 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1676239
title: Materials Data on Cs2RbTaF6 by Materials Project

description: Cs2RbTaF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent TaF6 octahedra. All Cs–F bond lengths are 3.41 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent TaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.71 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Ta3+ atom.
DOI: 10.17188/1676240
title: Materials Data on TlPb by Materials Project

description: TlPb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl is bonded in a 12-coordinate geometry to six equivalent Pb atoms. All Tl–Pb bond lengths are 3.55 Å. Pb is bonded to six equivalent Tl atoms to form a mixture of distorted edge and corner-sharing PbTl6 cuboctahedra.
DOI: 10.17188/1676242
title: Materials Data on TePb5O8 by Materials Project

description: Pb5TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.73 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.17 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.14 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.80 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Pb2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom.
DOI: 10.5281/zenodo.4483120
title: Nitrogen enrichment causes the thermal adaptation of soil microbial respiration

description: As the climate warms, the feedback between soil carbon (C) and climate has the potential to decrease in magnitude over time due to the thermal adaptation of microbial respiration. However, the strength of microbial thermal adaptation (i.e., the degree to which microbial respiration adapts to temperature change) is uncertain, partly because the response of microbial respiration is regulated by multiple environmental factors acting simultaneously rather than by temperature alone; however, the combined effects of an environmental factor and warming on the thermal adaptation of microbial respiration have never been assessed. Using a 9-year two-way factorial experiment involving warming (daytime: 1.80℃; nighttime: 0.77℃) and nitrogen (N) enrichment (up to 15 g m<sup>-2</sup> y<sup>-1</sup>) treatments in an alpine permafrost on the Tibetan Plateau, we show that microbial respiration adapts to warming only under exogenous N enrichment and that the strength of thermal adaptation gradually increases as N enrichment increases. We identified two contrasting pathways by which N enrichment appears to affect the strength of thermal adaptation—via an increase caused by soil acidification and a decrease caused by the inhibition of soil C availability and stimulation of soil C-degrading enzymes—with a net positive effect of N enrichment on microbial thermal adaptation. Our findings emphasize the importance of considering multiple environmental change factors in shaping the strength of thermal adaptation when predicting future soil C-climate feedbacks.
DOI: 10.17188/1676243
title: Materials Data on Li4Ti3Fe5O16 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.4483119
title: Nitrogen enrichment causes the thermal adaptation of soil microbial respiration

description: As the climate warms, the feedback between soil carbon (C) and climate has the potential to decrease in magnitude over time due to the thermal adaptation of microbial respiration. However, the strength of microbial thermal adaptation (i.e., the degree to which microbial respiration adapts to temperature change) is uncertain, partly because the response of microbial respiration is regulated by multiple environmental factors acting simultaneously rather than by temperature alone; however, the combined effects of an environmental factor and warming on the thermal adaptation of microbial respiration have never been assessed. Using a 9-year two-way factorial experiment involving warming (daytime: 1.80℃; nighttime: 0.77℃) and nitrogen (N) enrichment (up to 15 g m<sup>-2</sup> y<sup>-1</sup>) treatments in an alpine permafrost on the Tibetan Plateau, we show that microbial respiration adapts to warming only under exogenous N enrichment and that the strength of thermal adaptation gradually increases as N enrichment increases. We identified two contrasting pathways by which N enrichment appears to affect the strength of thermal adaptation—via an increase caused by soil acidification and a decrease caused by the inhibition of soil C availability and stimulation of soil C-degrading enzymes—with a net positive effect of N enrichment on microbial thermal adaptation. Our findings emphasize the importance of considering multiple environmental change factors in shaping the strength of thermal adaptation when predicting future soil C-climate feedbacks.
DOI: 10.17188/1676244
title: Materials Data on Mg5Zn by Materials Project

description: Mg5Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg10Zn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.15 Å. All Mg–Zn bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg10Zn2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with twelve MgMg10Zn2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with twelve MgMg10Zn2 cuboctahedra, edges with fifteen MgMg8Zn4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å. Both Mg–Zn bond lengths are 3.02 Å. Zn is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1676245
title: Materials Data on CuSi7N10 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