cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730687
title: Materials Data on SnSb4S7 by Materials Project

description: SnSb4S7 is Stibnite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SnSb2S4 ribbon oriented in the (0, 1, 0) direction and one Sb2S3 sheet oriented in the (0, 0, 1) direction. In the SnSb2S4 ribbon, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three equivalent SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.70–3.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three equivalent SnS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two equivalent Sn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SSn2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sn2+ and two equivalent Sb3+ atoms. In the Sb2S3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.29 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1730688
title: Materials Data on Li3VF5 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: 10.17188/1730689
title: Materials Data on CeC8N4(Cl2O3)2 by Materials Project

description: CeN2(O3Cl2)2(C4N)2 is Fluorite structured and crystallizes in the tetragonal I-4m2 space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two CeN2(O3Cl2)2 clusters. In each CeN2(O3Cl2)2 cluster, Ce4+ is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ce–O bond lengths are 2.57 Å. All Ce–Cl bond lengths are 2.64 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.31 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ce4+ atom.
DOI: 10.17188/1730690
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.63 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1730691
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.93 Å) and two longer (2.01 Å) Cr–N bond length. N3- is bonded to six equivalent Cr2+ atoms to form a mixture of corner, edge, and face-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°.
DOI: 10.17188/1730692
title: Materials Data on Y(Ni2As)2 by Materials Project

description: YNi4As2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded to six equivalent As atoms to form a mixture of distorted edge and corner-sharing YAs6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.90 Å) and four longer (2.92 Å) Y–As bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent As atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Ni–As bond lengths. As is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ni atoms.
DOI: 10.17188/1730693
title: Materials Data on Li2Cr2Si2O9 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: 10.17188/1730694
title: Materials Data on YGeRh2 by Materials Project

description: YRh2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y, nine equivalent Rh, and three equivalent Ge atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.05 Å) and six longer (3.14 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.29 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y, nine equivalent Rh, and three equivalent Ge atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.05 Å) and six longer (3.14 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.29 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two Y, twelve equivalent Rh, and six Ge atoms. All Y–Rh bond lengths are 3.39 Å. All Y–Ge bond lengths are 3.24 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Ge atoms. There are two shorter (2.78 Å) and two longer (2.82 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.50–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the third Ge site, Ge is bonded to six Y and six equivalent Rh atoms to form distorted edge-sharing GeY6Rh6 cuboctahedra.
DOI: 10.17188/1730695
title: Materials Data on Tb2Si5Ir3 by Materials Project

description: Tb2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.26 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.59 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.34–2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Tb3+, three Ir+4.67+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ir+4.67+ atoms.
DOI: 10.5281/zenodo.4491701
title: Computed Light Fields Within a Sea Ice Pressure Ridge

description: Calculated light fields in and around a sea-ice pressure ridge. The dataset contains total scalar irradiance and downwelling planar irradiance calculated in horizontal slices at the given distance form the ice surface. Calculations were performed using Monte-Carlo ray-tracing using Zemax Optic-Studio. In addition horizontal slices through the ridge geometry, as well as total and partial ice thickness in each point of the ridge are given. The fields are provided in python and matlab readable formats. For details please refer to the respective publication "The three-dimensional light field within sea ice ridges" by C. Katlein et al.
DOI: 10.17188/1730696
title: Materials Data on CaH24(BrN4)2 by Materials Project

description: Ca(NH3)8(Br)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four Ca(NH3)8 clusters. In each Ca(NH3)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.76 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.5281/zenodo.4491700
title: Computed Light Fields Within a Sea Ice Pressure Ridge

description: Calculated light fields in and around a sea-ice pressure ridge. The dataset contains total scalar irradiance and downwelling planar irradiance calculated in horizontal slices at the given distance form the ice surface. Calculations were performed using Monte-Carlo ray-tracing using Zemax Optic-Studio. In addition horizontal slices through the ridge geometry, as well as total and partial ice thickness in each point of the ridge are given. The fields are provided in python and matlab readable formats. For details please refer to the respective publication "The three-dimensional light field within sea ice ridges" by C. Katlein et al.
DOI: 10.17188/1730697
title: Materials Data on Li2Ni(WO4)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: 10.17188/1730698
title: Materials Data on LiVOF3 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: 10.17188/1730699
title: Materials Data on Be4B25 by Materials Project

description: Be4B25 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a 7-coordinate geometry to eight B atoms. There are a spread of Be–B bond distances ranging from 1.92–2.47 Å. In the second Be site, Be is bonded in a 3-coordinate geometry to six B atoms. There are a spread of Be–B bond distances ranging from 1.85–2.40 Å. There are thirteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–2.04 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Be and six B atoms. There are a spread of B–B bond distances ranging from 1.74–1.97 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent Be and four B atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) B–B bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to one Be and six B atoms. There are a spread of B–B bond distances ranging from 1.85–1.98 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Be and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.91 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to one Be and six B atoms. There are a spread of B–B bond distances ranging from 1.65–1.80 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.90 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.95 Å) B–B bond length. In the tenth B site, B is bonded in a 2-coordinate geometry to one Be and five B atoms. The B–B bond length is 1.73 Å. In the eleventh B site, B is bonded in a 8-coordinate geometry to one Be and six B atoms. There is one shorter (1.71 Å) and one longer (1.76 Å) B–B bond length. In the twelfth B site, B is bonded in a 1-coordinate geometry to three Be and four B atoms. In the thirteenth B site, B is bonded in a 8-coordinate geometry to three Be and five B atoms.
DOI: 10.17188/1730700
title: Materials Data on Ca3V by Materials Project

description: Ca3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent V atoms to form distorted CaCa8V4 cuboctahedra that share corners with twelve equivalent CaCa8V4 cuboctahedra, edges with eight equivalent VCa12 cuboctahedra, edges with sixteen CaCa8V4 cuboctahedra, faces with four equivalent VCa12 cuboctahedra, and faces with fourteen CaCa8V4 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.61 Å) Ca–Ca bond lengths. All Ca–V bond lengths are 3.61 Å. In the second Ca site, Ca is bonded to eight equivalent Ca and four equivalent V atoms to form distorted CaCa8V4 cuboctahedra that share corners with four equivalent CaCa8V4 cuboctahedra, corners with eight equivalent VCa12 cuboctahedra, edges with twenty-four CaCa8V4 cuboctahedra, faces with six equivalent VCa12 cuboctahedra, and faces with twelve CaCa8V4 cuboctahedra. All Ca–V bond lengths are 3.59 Å. V is bonded to twelve Ca atoms to form VCa12 cuboctahedra that share corners with four equivalent VCa12 cuboctahedra, corners with eight equivalent CaCa8V4 cuboctahedra, edges with eight equivalent VCa12 cuboctahedra, edges with sixteen equivalent CaCa8V4 cuboctahedra, faces with four equivalent VCa12 cuboctahedra, and faces with fourteen CaCa8V4 cuboctahedra.
DOI: 10.17188/1730701
title: Materials Data on Lu2WO6 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: 10.17188/1730702
title: Materials Data on Ti6Co3O16 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: 10.17188/1730703
title: Materials Data on YbYPt2 by Materials Project

description: YbYPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Yb–Pt bond lengths are 3.00 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Y–Pt bond lengths are 3.00 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Y atoms.
DOI: 10.17188/1730704
title: Materials Data on SnH6C(NCl)3 by Materials Project

description: C(NH2)3SnCl3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight guanidinium molecules and eight trichlorostannane molecules.
DOI: 10.17188/1730705
title: Materials Data on HW3 by Materials Project

description: HW3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight W and four equivalent H atoms. There are a spread of W–W bond distances ranging from 2.70–2.78 Å. There are two shorter (2.72 Å) and two longer (2.75 Å) W–H bond lengths. In the second W site, W is bonded in a 12-coordinate geometry to eight equivalent W and four equivalent H atoms. There are two shorter (2.72 Å) and two longer (2.75 Å) W–H bond lengths. H is bonded in a 12-coordinate geometry to twelve W atoms.
DOI: 10.17188/1730708
title: Materials Data on Ce3AlFeS7 by Materials Project

description: Ce3FeAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.78–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.78–2.99 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–2.98 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.50–2.57 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom.
DOI: 10.17188/1730709
title: Materials Data on SbTeIr by Materials Project

description: IrSbTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form IrSb3Te3 octahedra that share corners with twelve equivalent IrSb3Te3 octahedra, corners with three equivalent SbTeIr3 trigonal pyramids, and corners with three equivalent TeSbIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ir–Sb bond lengths are 2.67 Å. All Ir–Te bond lengths are 2.70 Å. Sb3- is bonded to three equivalent Ir5+ and one Te2- atom to form distorted SbTeIr3 trigonal pyramids that share corners with three equivalent IrSb3Te3 octahedra, corners with six equivalent SbTeIr3 trigonal pyramids, and corners with nine equivalent TeSbIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Te bond length is 2.85 Å. Te2- is bonded to three equivalent Ir5+ and one Sb3- atom to form TeSbIr3 trigonal pyramids that share corners with three equivalent IrSb3Te3 octahedra, corners with six equivalent TeSbIr3 trigonal pyramids, and corners with nine equivalent SbTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1730710
title: Materials Data on SrRhN2 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