cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4500136
title: Data Archive: Simulated physical properties of snow and ice over the Arctic Ocean

description: The dataset contains model outputs used for generating Figures and Tables in Kang et al. (2021). It consists of model-simulated physical properties of snow and ice over the Arctic Ocean for the period from 1 October to the following 31 March of the 2012–2018 period except for the 2015–2016 period. In this data set, the first two months (October and November) were considered to be related to the spin-up, and the remaining four months of data were used for the analysis. We provide the following two data sets and one description file. • Model-simulated products for the Arctic Ocean on a daily time scale at 25 km grid cells of the NSIDC Sea Ice Polar Stereographic North. • Model-simulated products along five CRREL IMB (i.e. 2012G, 2012H, 2013G, 2014F, and 2014I) trajectories at a three-hourly time scale.
DOI: 10.17188/1757165
title: Materials Data on SrBr2 by Materials Project

description: SrBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–Br bond lengths are 3.08 Å. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1757166
title: Materials Data on Rb2LiBiF6 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: 10.17188/1757167
title: Materials Data on MnPO4 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: 10.17188/1757168
title: Materials Data on SrAs3 by Materials Project

description: SrAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to eight As+0.67- atoms to form distorted SrAs8 hexagonal bipyramids that share corners with six equivalent SrAs8 hexagonal bipyramids, corners with five equivalent AsSr4As2 pentagonal pyramids, corners with six equivalent AsSrAs3 tetrahedra, edges with four equivalent SrAs8 hexagonal bipyramids, an edgeedge with one AsSrAs3 tetrahedra, and a faceface with one SrAs8 hexagonal bipyramid. There are a spread of Sr–As bond distances ranging from 3.15–3.53 Å. There are three inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded to one Sr2+ and three As+0.67- atoms to form distorted AsSrAs3 tetrahedra that share corners with six equivalent SrAs8 hexagonal bipyramids, corners with six equivalent AsSr4As2 pentagonal pyramids, and an edgeedge with one SrAs8 hexagonal bipyramid. There are two shorter (2.48 Å) and one longer (2.52 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded to four equivalent Sr2+ and two As+0.67- atoms to form distorted AsSr4As2 pentagonal pyramids that share corners with five equivalent SrAs8 hexagonal bipyramids, corners with four equivalent AsSr4As2 pentagonal pyramids, corners with six equivalent AsSrAs3 tetrahedra, and edges with four equivalent AsSr4As2 pentagonal pyramids. The As–As bond length is 2.51 Å. In the third As+0.67- site, As+0.67- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two As+0.67- atoms. The As–As bond length is 2.50 Å.
DOI: 10.17188/1757169
title: Materials Data on BaCoSO by Materials Project

description: BaCoSO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. There are two shorter (3.24 Å) and two longer (3.25 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.93 Å. Co2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing CoS2O2 tetrahedra. Both Co–S bond lengths are 2.37 Å. Both Co–O bond lengths are 1.97 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1757170
title: Materials Data on Li3VCr(P2O7)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: 10.17188/1757171
title: Materials Data on CoF3 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: 10.17188/1757172
title: Materials Data on TaTc2Ge by Materials Project

description: TaTc2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ta–Tc bond lengths are 2.71 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ta4+ and four equivalent Ge2+ atoms. All Tc–Ge bond lengths are 2.71 Å. Ge2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1757173
title: Materials Data on VRu3 by Materials Project

description: VRu3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Ru atoms to form distorted VV6Ru6 cuboctahedra that share corners with six equivalent VV6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent VV6Ru6 cuboctahedra, edges with twelve equivalent RuV3Ru9 cuboctahedra, faces with six equivalent VV6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All V–V bond lengths are 2.73 Å. All V–Ru bond lengths are 2.67 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent VV6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent VV6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.73 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent V and nine Ru atoms to form distorted RuV3Ru9 cuboctahedra that share corners with eighteen equivalent RuV3Ru9 cuboctahedra, edges with six equivalent VV6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent VV6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å.
DOI: 10.17188/1757175
title: Materials Data on RbU3F13 by Materials Project

description: RbU3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.37 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.48 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.48 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent U4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent U4+ atoms. In the seventh F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent U4+ atoms to form distorted corner-sharing FRb2U2 tetrahedra. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms.
DOI: 10.17188/1757176
title: Materials Data on Co2PO5 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: 10.17188/1757177
title: Materials Data on HoScZn2 by Materials Project

description: HoScZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.01 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 3.01 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sc atoms.
DOI: 10.17188/1757178
title: Materials Data on Ce2MgS4 by Materials Project

description: MgCe2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.62 Å) and four longer (3.22 Å) Mg–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–3.14 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Ce3+ atoms.
DOI: 10.17188/1757179
title: Materials Data on Dy2FeCo3 by Materials Project

description: Dy2FeCo3 is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Fe, and nine equivalent Co atoms. There are one shorter (3.05 Å) and three longer (3.16 Å) Dy–Dy bond lengths. All Dy–Fe bond lengths are 3.05 Å. There are three shorter (2.90 Å) and six longer (3.02 Å) Dy–Co bond lengths. Fe is bonded to six equivalent Dy and six equivalent Co atoms to form FeDy6Co6 cuboctahedra that share corners with six equivalent FeDy6Co6 cuboctahedra, corners with twelve equivalent CoDy6Fe2Co4 cuboctahedra, edges with six equivalent FeDy6Co6 cuboctahedra, and faces with eighteen equivalent CoDy6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.50 Å. Co is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Co atoms to form CoDy6Fe2Co4 cuboctahedra that share corners with four equivalent FeDy6Co6 cuboctahedra, corners with fourteen equivalent CoDy6Fe2Co4 cuboctahedra, edges with six equivalent CoDy6Fe2Co4 cuboctahedra, faces with six equivalent FeDy6Co6 cuboctahedra, and faces with twelve equivalent CoDy6Fe2Co4 cuboctahedra. All Co–Co bond lengths are 2.60 Å.
DOI: 10.17188/1757180
title: Materials Data on La5S8 by Materials Project

description: La5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S+1.88- atoms to form LaS6 octahedra that share corners with three equivalent LaS4 tetrahedra and edges with six equivalent LaS6 octahedra. There are three shorter (2.83 Å) and three longer (2.97 Å) La–S bond lengths. In the second La3+ site, La3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing LaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All La–S bond lengths are 2.80 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent La3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing SLa4 trigonal pyramids.
DOI: 10.17188/1757181
title: Materials Data on Yb2Pt by Materials Project

description: Yb2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Pt atoms to form a mixture of corner and edge-sharing YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.87–2.97 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.08–3.36 Å. Pt is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1757182
title: Materials Data on Li7Mn5O12 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: 10.17188/1757183
title: Materials Data on Dy11(In3Si2)2 by Materials Project

description: Dy11Si4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.37 Å) and two longer (3.43 Å) Dy–In bond lengths. There are a spread of Dy–Si bond distances ranging from 3.07–3.18 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) Dy–In bond lengths. All Dy–Si bond lengths are 2.98 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.30 Å) and two longer (3.45 Å) Dy–In bond lengths. There are two shorter (2.82 Å) and two longer (3.31 Å) Dy–Si bond lengths. In the fourth Dy site, Dy is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.34 Å) and four longer (3.44 Å) Dy–In bond lengths. The Dy–Si bond length is 3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Dy and two In atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Dy and four In atoms. Both In–In bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Dy atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1757184
title: Materials Data on BaMg2N2 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: 10.17188/1757185
title: Materials Data on Ba2ErCoCu2O7 by Materials Project

description: Ba2ErCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Er–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1757186
title: Materials Data on TbEuRh2 by Materials Project

description: TbEuRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.96 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Eu–Rh bond lengths are 2.96 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Eu atoms.
DOI: 10.17188/1757187
title: Materials Data on CsReS2 by Materials Project

description: CsReS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (3.29 Å) and one longer (3.33 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.36–3.87 Å. There are five inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are four shorter (2.43 Å) and one longer (2.48 Å) Re–S bond lengths. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.50 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. In the fourth Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are four shorter (2.43 Å) and one longer (2.47 Å) Re–S bond lengths. In the fifth Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.43–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+ and one Re3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re3+ atoms.
DOI: 10.17188/1757188
title: Materials Data on Fe2(SeO4)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: 10.17188/1757189
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1757190
title: Materials Data on CsRb2ErCl6 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: 10.17188/1757191
title: Materials Data on LiFe(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