cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282724
title: Materials Data on SrLa5F17 by Materials Project

description: SrLa5F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.01 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.97 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.39–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.40–2.71 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.35–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.85 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two La3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three La3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three La3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four La3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four La3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+ and three La3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and three La3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two La3+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two La3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two La3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and three La3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms.
DOI: 10.17188/1282726
title: Materials Data on Fe2SnS4 by Materials Project

description: Fe2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are two shorter (2.14 Å) and two longer (2.22 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.34 Å) and four longer (2.36 Å) Fe–S bond lengths. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. All Sn–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Sn2+ atom.
DOI: 10.17188/1282727
title: Materials Data on KSn4(PO4)3 by Materials Project

description: KSn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.27 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sn–O bond lengths are 2.14 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.15 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1282732
title: Materials Data on Sm2PbS4 by Materials Project

description: Sm2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent PbS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent PbS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.82–3.08 Å. Pb2+ is bonded to eight equivalent S2- atoms to form distorted PbS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent PbS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.96 Å) and four longer (3.13 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282733
title: Materials Data on Ce3AsS3 by Materials Project

description: Ce3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted edge, face, and corner-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.94 Å) and one longer (3.04 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.90–3.08 Å. As3- is bonded to six equivalent Ce3+ atoms to form distorted AsCe6 octahedra that share corners with six equivalent AsCe6 octahedra, corners with nine SCe6 octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent AsCe6 octahedra, corners with twelve SCe6 octahedra, edges with three equivalent AsCe6 octahedra, edges with three equivalent SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to six equivalent Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent AsCe6 octahedra, corners with twelve SCe6 octahedra, edges with six SCe6 octahedra, faces with two SCe6 octahedra, and faces with three equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. In the third S2- site, S2- is bonded to six equivalent Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent AsCe6 octahedra, corners with twelve SCe6 octahedra, edges with three equivalent AsCe6 octahedra, edges with three equivalent SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1282734
title: Materials Data on Tl3In7Se10 by Materials Project

description: Tl3In7Se10 is I4/mcm-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.53 Å. There are seven inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) In–Se bond lengths. In the second In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. In the third In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the fourth In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the fifth In+2.43+ site, In+2.43+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of In–Se bond distances ranging from 3.49–3.51 Å. In the sixth In+2.43+ site, In+2.43+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are two shorter (3.49 Å) and six longer (3.50 Å) In–Se bond lengths. In the seventh In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and three In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.43+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and three In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms.
DOI: 10.17188/1282735
title: Materials Data on CsPbCl3 by Materials Project

description: CsPbCl3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.74–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are four shorter (3.74 Å) and two longer (3.82 Å) Cs–Cl bond lengths. Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282736
title: Materials Data on InGaSe2 by Materials Project

description: InGaSe2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. In1+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.18 Å. Ga3+ is bonded to four equivalent Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a 4-coordinate geometry to two equivalent In1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1282738
title: Materials Data on NaBiS2 by Materials Project

description: NaBiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Na–S bond distances ranging from 2.88–3.07 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.10 Å. S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°.
DOI: 10.17188/1282740
title: Materials Data on La2SnSb4 by Materials Project

description: La2SnSb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven Sb+2.50- atoms. There are a spread of La–Sb bond distances ranging from 3.18–3.46 Å. Sn4+ is bonded in a distorted linear geometry to two equivalent Sb+2.50- atoms. Both Sn–Sb bond lengths are 3.28 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent La3+ and one Sn4+ atom.
DOI: 10.17188/1282741
title: Materials Data on Tl4Te3Mo (SG:140) 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: 10.17188/1282742
title: Materials Data on Na7Cu3O8 by Materials Project

description: Na7Cu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.84 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom.
DOI: 10.17188/1282744
title: Materials Data on Bi2PbSe4 by Materials Project

description: PbBi2Se4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbBi2Se4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Se2- atoms to form PbSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Se bond lengths are 3.08 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282745
title: Materials Data on TaHg2F6 by Materials Project

description: TaHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ta–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Hg–F bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to four F1- atoms. There are two shorter (2.88 Å) and two longer (2.97 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two Hg+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. The F–Ta bond length is 1.92 Å.
DOI: 10.17188/1282746
title: Materials Data on Cr4Cu3Te8 by Materials Project

description: Cr4Cu3Te8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form distorted CrTe6 octahedra that share corners with six CuTe4 tetrahedra, edges with six CrTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.88 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with nine CuTe4 tetrahedra and edges with six CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.72–2.74 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with twelve CrTe6 octahedra and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.60 Å) and two longer (2.63 Å) Cu–Te bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with six equivalent CrTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.53 Å) and two longer (2.60 Å) Cu–Te bond lengths. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with twelve CrTe6 octahedra and corners with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted corner and edge-sharing TeCr3Cu trigonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms. In the third Te2- site, Te2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted corner and edge-sharing TeCr3Cu trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms.
DOI: 10.17188/1282747
title: Materials Data on Ag(Mo3S4)2 (SG:148) 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