cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732339
title: Materials Data on Zn3Au by Materials Project

description: AuZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Zn atoms to form a mixture of face and corner-sharing AuZn12 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.91 Å) Au–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1732340
title: Materials Data on Fe2O3 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: 10.17188/1732341
title: Materials Data on YBr3O8 by Materials Project

description: YO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YO8Br3 sheet oriented in the (1, 0, 0) direction. Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.76 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1732342
title: Materials Data on Sr4Mn2Cu3(SeO)4 by Materials Project

description: Sr4Mn2Cu3(SeO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four O2- atoms. All Sr–Se bond lengths are 3.20 Å. There are a spread of Sr–O bond distances ranging from 2.66–2.68 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and four O2- atoms. Both Mn–Se bond lengths are 3.05 Å. There are two shorter (2.05 Å) and two longer (2.06 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Mn2+, and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1732343
title: Materials Data on ZnS 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: 10.17188/1732344
title: Materials Data on Si6NiMo9 by Materials Project

description: Mo9NiSi6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with fifteen equivalent MoSi6 pentagonal pyramids, corners with two equivalent MoSi4 tetrahedra, corners with two equivalent NiSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, an edgeedge with one MoSi4 tetrahedra, an edgeedge with one NiSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.54–2.90 Å. In the second Mo+2.44+ site, Mo+2.44+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent NiSi4 tetrahedra. All Mo–Si bond lengths are 2.56 Å. Ni2+ is bonded to four equivalent Si4- atoms to form distorted NiSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Ni–Si bond lengths are 2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mo+2.44+ and one Ni2+ atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo+2.44+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.
DOI: 10.17188/1732345
title: Materials Data on TlCrO3 by Materials Project

description: TlCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr5+ and two equivalent Tl1+ atoms to form distorted corner-sharing OTl2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1732347
title: Materials Data on KB by Materials Project

description: BK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to six equivalent B atoms to form a mixture of edge and corner-sharing KB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–B bond lengths are 3.15 Å. B is bonded to six equivalent K atoms to form a mixture of edge and corner-sharing BK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1732348
title: Materials Data on ErIO9 by Materials Project

description: ErO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.27–2.53 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.23 Å. In the second O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.27 Å. In the fifth O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the seventh O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a single-bond geometry to one Er atom. In the ninth O site, O is bonded in a water-like geometry to one Er and one O atom. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1732350
title: Materials Data on V3MoO6 by Materials Project

description: V3MoO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent MoO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are three shorter (2.04 Å) and three longer (2.09 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent MoO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are three shorter (2.03 Å) and three longer (2.13 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.02 Å) and three longer (2.14 Å) V–O bond lengths. Mo2+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are three shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Mo2+ atom to form a mixture of distorted edge and corner-sharing OV3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.33+ and one Mo2+ atom.
DOI: 10.17188/1732351
title: Materials Data on CeN(ClO)4 by Materials Project

description: Ce(OCl2)2NO2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two nitrous acid molecules and two Ce(OCl2)2 ribbons oriented in the (1, 0, 0) direction. In each Ce(OCl2)2 ribbon, Ce is bonded in a 2-coordinate geometry to two equivalent O and four Cl atoms. Both Ce–O bond lengths are 2.12 Å. There are two shorter (2.62 Å) and two longer (3.24 Å) Ce–Cl bond lengths. O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1732352
title: Materials Data on Cu2IO8 by Materials Project

description: Cu2O8I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2O8I sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent IO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one IO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one I atom. The O–I bond length is 1.99 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.92 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a single-bond geometry to one Cu atom. I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO5 trigonal bipyramid.
DOI: 10.17188/1732353
title: Materials Data on Li6MnNi3(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: 10.17188/1732354
title: Materials Data on MgCu2(PO4)2 by Materials Project

description: MgCu2(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO5 trigonal bipyramids and corners with three equivalent CuO5 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1732355
title: Materials Data on Y12(OsC3)5 by Materials Project

description: Y12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.50 Å) and two longer (2.54 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to five C+1.87- atoms to form distorted YC5 square pyramids that share corners with three equivalent YC5 square pyramids, a cornercorner with one CY4C trigonal bipyramid, and an edgeedge with one YC5 square pyramid. There are a spread of Y–C bond distances ranging from 2.40–2.55 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Y–C bond distances ranging from 2.56–2.88 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.02 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Y3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Y3+ and two equivalent Os+1.60- atoms to form CY4Os2 octahedra that share corners with four equivalent CY4Os2 octahedra, edges with four equivalent CY5Os octahedra, and an edgeedge with one CY4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–36°. In the third C+1.87- site, C+1.87- is bonded to four Y3+ and one C+1.87- atom to form distorted CY4C trigonal bipyramids that share corners with four equivalent CY5Os octahedra, corners with two equivalent YC5 square pyramids, corners with two equivalent CY4C trigonal bipyramids, and edges with five CY5Os octahedra. The corner-sharing octahedral tilt angles are 87°. In the fourth C+1.87- site, C+1.87- is bonded to five Y3+ and one Os+1.60- atom to form CY5Os octahedra that share corners with five equivalent CY5Os octahedra, corners with two equivalent CY4C trigonal bipyramids, edges with five CY5Os octahedra, and edges with two equivalent CY4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–47°.
DOI: 10.17188/1732358
title: Materials Data on NaLi2FePCO7 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: 10.17188/1732359
title: Materials Data on Nd2CoRuO6 by Materials Project

description: Nd2RuCoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.77 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.06 Å) and four longer (2.11 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ru4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ru4+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Ru4+, and one Co2+ atom to form distorted corner-sharing ONd2CoRu tetrahedra.
DOI: 10.17188/1732361
title: Materials Data on CoAsSe by Materials Project

description: CoAsSe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent Se2- atoms to form CoAs2Se4 octahedra that share corners with eight equivalent CoAs4Se2 octahedra, corners with two equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.37 Å. In the second Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent Se2- atoms to form CoAs4Se2 octahedra that share corners with eight equivalent CoAs2Se4 octahedra, corners with four equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs4Se2 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–As bond lengths are 2.40 Å. Both Co–Se bond lengths are 2.32 Å. As1- is bonded to three Co3+ and one As1- atom to form distorted AsCo3As tetrahedra that share corners with three CoAs2Se4 octahedra, corners with five equivalent AsCo3As tetrahedra, and an edgeedge with one AsCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The As–As bond length is 2.47 Å. Se2- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1732362
title: Materials Data on CuH5C6SO by Materials Project

description: CuC3H2S(CH)2CHO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of eight methane molecules; four methanol molecules; and two CuC3H2S sheets oriented in the (0, 0, 1) direction. In each CuC3H2S sheet, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to one C+0.33- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the second C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to two C+0.33- and one S2- atom. The C–C bond length is 1.40 Å. The C–S bond length is 1.79 Å. In the third C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to one C+0.33- and one H1+ atom. The C–H bond length is 1.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. S2- is bonded to three equivalent Cu1+ and one C+0.33- atom to form corner-sharing SCu3C tetrahedra.
DOI: 10.17188/1732365
title: Materials Data on Li5Mn6(BO3)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