cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664303
title: Materials Data on K2Cd3S3O16 by Materials Project

description: K2Cd3S3O16 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.89–3.23 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three SO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Cd–O bond distances ranging from 2.25–2.39 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Cd, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Cd, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Cd atom. In the ninth O site, O is bonded in a trigonal planar geometry to three Cd atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Cd atoms.
DOI: 10.17188/1664304
title: Materials Data on SmMnGe2 by Materials Project

description: SmMnGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to five equivalent Mn and ten Ge atoms. There are one shorter (3.29 Å) and four longer (3.44 Å) Sm–Mn bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.18–3.29 Å. Mn is bonded in a 5-coordinate geometry to five equivalent Sm and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.38–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six equivalent Sm and one Mn atom. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Mn atoms.
DOI: 10.17188/1664305
title: Materials Data on Pr3Zn11 by Materials Project

description: Pr3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.54 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.11–3.49 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Pr and eight Zn atoms to form distorted face-sharing ZnPr4Zn8 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to four Pr and eight Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPr4Zn8 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.91 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Pr and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.78 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms.
DOI: 10.17188/1664306
title: Materials Data on Er(AlCu)6 by Materials Project

description: Er(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.30 Å) Er–Cu bond lengths. There are a spread of Er–Al bond distances ranging from 2.95–3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Er, four Cu, and six Al atoms. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.51–2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.65–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, six Cu, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 6-coordinate geometry to two equivalent Er, six Cu, and four Al atoms.
DOI: 10.17188/1664307
title: Materials Data on Ce4Ge7 by Materials Project

description: Ce4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.07–3.71 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.08–3.31 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.27 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.69 Å) and one longer (3.00 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1664308
title: Materials Data on Sr5(CoN3)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: 10.17188/1664309
title: Materials Data on Rb3Nb by Materials Project

description: Rb3Nb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four equivalent Nb atoms. There are two shorter (4.17 Å) and two longer (4.38 Å) Rb–Nb bond lengths. Nb is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing NbRb12 cuboctahedra.
DOI: 10.17188/1664310
title: Materials Data on Ta4SnO12 by Materials Project

description: Ta4SnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ta–O bond distances ranging from 1.87–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Ta–O bond distances ranging from 1.85–2.17 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ta–O bond distances ranging from 1.86–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. Sn4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Sn–O bond lengths are 1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sn4+ atom.
DOI: 10.17188/1664311
title: Materials Data on Ba2LaBiO6 by Materials Project

description: Ba2LaBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.19 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are four shorter (2.37 Å) and two longer (2.38 Å) La–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Bi5+ atom.
DOI: 10.17188/1664313
title: Materials Data on CaZn by Materials Project

description: CaZn is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Ca–Zn bond lengths are 3.13 Å. Zn is bonded to six equivalent Ca atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa6 pentagonal pyramids.
DOI: 10.17188/1664316
title: Materials Data on CoCBrN4O3 by Materials Project

description: CoCN4O3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoCN4O3Br ribbons oriented in the (1, 0, 0) direction. Co3+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There are a spread of Co–N bond distances ranging from 1.84–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.39 Å) C–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Co3+ and two equivalent Br5+ atoms. Both N–Br bond lengths are 2.23 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two equivalent O2- atoms. Both N–O bond lengths are 1.41 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one N+1.50- atom. The N–N bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N+1.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Br5+ is bonded in a bent 150 degrees geometry to two equivalent N+1.50- atoms.
DOI: 10.17188/1664317
title: Materials Data on Nb6ZnTe8 by Materials Project

description: Nb6ZnTe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.01 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. All Zn–Te bond lengths are 3.45 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Zn2+ atom.
DOI: 10.17188/1664318
title: Materials Data on Ti3CrFe2(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: 10.17188/1664319
title: Materials Data on LiCa2ReO6 by Materials Project

description: LiCa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.01 Å. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ca–O bond lengths are 2.76 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ca2+, and one Re7+ atom.
DOI: 10.17188/1664321
title: Materials Data on CsScBr3 by Materials Project

description: CsScBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent ScBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.93 Å) and six longer (4.02 Å) Cs–Br bond lengths. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent ScBr6 octahedra. All Sc–Br bond lengths are 2.76 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms.
DOI: 10.17188/1664323
title: Materials Data on SrCa7Mn7CrO24 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: 10.17188/1664324
title: Materials Data on Nd2Co3Ge5 by Materials Project

description: Nd2Co3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to six Ge atoms. There are a spread of Nd–Ge bond distances ranging from 2.93–3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.34–2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.43 Å) and two longer (2.75 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Co and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, three Co, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Co atoms.
DOI: 10.17188/1664325
title: Materials Data on Co2RuO4 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: 10.17188/1664326
title: Materials Data on Mg5Ti by Materials Project

description: Mg5Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. Both Mg–Ti bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg9Ti3 cuboctahedra, corners with nine equivalent TiMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. All Mg–Ti bond lengths are 3.17 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.
DOI: 10.17188/1664327
title: Materials Data on Ag2Te by Materials Project

description: Ag2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing AgTe4 tetrahedra. All Ag–Te bond lengths are 2.93 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ag1+ atoms.
DOI: 10.17188/1664328
title: Materials Data on Cs2Se 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: 10.17188/1664329
title: Materials Data on NaSr2LaTi4O12 by Materials Project

description: NaSr2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 Å) Na–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.78 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1664330
title: Materials Data on Li3Fe4(BO3)4 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: 10.17188/1664331
title: Materials Data on ZrCrCuS4 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