cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272392
title: Materials Data on CsAl(SiO3)2 by Materials Project

description: CsAlSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.45–3.68 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1272393
title: Materials Data on RbNbS2O9 by Materials Project

description: RbNbS2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.43 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1272394
title: Materials Data on C3N4 by Materials Project

description: C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All C–N bond lengths are 1.54 Å. In the second C4+ site, C4+ is bonded to six equivalent N3- atoms to form CN6 octahedra that share corners with six equivalent CN4 tetrahedra and edges with six equivalent CN6 octahedra. All C–N bond lengths are 1.66 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four C4+ atoms.
DOI: 10.17188/1272395
title: Materials Data on Yb3CeS6 by Materials Project

description: Yb3CeS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with three equivalent YbS5 trigonal bipyramids, corners with three equivalent YbS4 trigonal pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–3.26 Å. In the second Yb3+ site, Yb3+ is bonded to four S2- atoms to form distorted YbS4 trigonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 trigonal bipyramids, corners with two equivalent YbS4 trigonal pyramids, and edges with two equivalent YbS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Yb–S bond distances ranging from 2.67–2.87 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 trigonal bipyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS4 trigonal pyramids, and edges with two equivalent YbS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Yb–S bond distances ranging from 2.57–3.02 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–2.96 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the second S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent SYb3Ce tetrahedra, corners with five SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids. In the third S2- site, S2- is bonded to three Yb3+ and one Ce3+ atom to form SYb3Ce tetrahedra that share corners with two equivalent SYb3Ce tetrahedra and corners with five SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Ce3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Ce3+, and one S2- atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with two equivalent SYb3Ce tetrahedra, corners with five SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids.
DOI: 10.17188/1272396
title: Materials Data on Na6PbO5 by Materials Project

description: Na6PbO5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent PbO5 square pyramids and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Na–O bond lengths. Pb4+ is bonded to five O2- atoms to form PbO5 square pyramids that share corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.18 Å) and four longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Pb4+ atom to form a mixture of edge and corner-sharing ONa4Pb trigonal bipyramids. In the second O2- site, O2- is bonded to four equivalent Na1+ and one Pb4+ atom to form corner-sharing ONa4Pb square pyramids.
DOI: 10.17188/1272397
title: Materials Data on Ba21Si2O5 by Materials Project

description: Ba21Si2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. There are four shorter (4.61 Å) and twelve longer (4.91 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded in a single-bond geometry to three Ba, one Si, and one O atom. Both Ba–Ba bond lengths are 4.70 Å. The Ba–Si bond length is 3.92 Å. The Ba–O bond length is 2.72 Å. In the third Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Si and three O atoms. Both Ba–Si bond lengths are 3.76 Å. There are one shorter (2.68 Å) and two longer (2.85 Å) Ba–O bond lengths. Si is bonded to twelve Ba atoms to form SiBa12 cuboctahedra that share corners with six equivalent SiBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent SiBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent SiBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.
DOI: 10.17188/1272398
title: Materials Data on DyAsO4 by Materials Project

description: DyAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.43 Å) Dy–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one As5+ atom.
DOI: 10.17188/1272399
title: Materials Data on NdOF by Materials Project

description: NdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Nd–O bond lengths are 2.38 Å. There are three shorter (2.55 Å) and one longer (2.56 Å) Nd–F bond lengths. O2- is bonded to four equivalent Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with six equivalent ONd4 tetrahedra, corners with ten equivalent FNd4 tetrahedra, edges with three equivalent ONd4 tetrahedra, and edges with three equivalent FNd4 tetrahedra. F1- is bonded to four equivalent Nd3+ atoms to form distorted FNd4 tetrahedra that share corners with six equivalent FNd4 tetrahedra, corners with ten equivalent ONd4 tetrahedra, edges with three equivalent ONd4 tetrahedra, and edges with three equivalent FNd4 tetrahedra.
DOI: 10.17188/1272400
title: Materials Data on SrZnO2 by Materials Project

description: SrZnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, corners with four equivalent ZnO4 tetrahedra, edges with four equivalent SrO7 pentagonal bipyramids, edges with five equivalent ZnO4 tetrahedra, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.60–2.70 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SrO7 pentagonal bipyramids, corners with four equivalent ZnO4 tetrahedra, and edges with five equivalent SrO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and two equivalent Zn2+ atoms to form distorted OSr3Zn2 square pyramids that share corners with eight equivalent OSr4Zn2 octahedra, edges with four equivalent OSr4Zn2 octahedra, and edges with four equivalent OSr3Zn2 square pyramids. The corner-sharing octahedra tilt angles range from 27–62°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zn2+ atoms to form distorted OSr4Zn2 octahedra that share corners with four equivalent OSr4Zn2 octahedra, corners with eight equivalent OSr3Zn2 square pyramids, edges with two equivalent OSr4Zn2 octahedra, edges with four equivalent OSr3Zn2 square pyramids, and faces with two equivalent OSr4Zn2 octahedra. The corner-sharing octahedral tilt angles are 62°.
DOI: 10.17188/1272401
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. All Mg–O bond lengths are 2.09 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom.
DOI: 10.17188/1272402
title: Materials Data on TePd by Materials Project

description: PdTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing PdTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pd–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms.
DOI: 10.17188/1272403
title: Materials Data on ErSnAu by Materials Project

description: ErAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted corner and face-sharing ErSn6Au4 tetrahedra. All Er–Au bond lengths are 2.90 Å. All Er–Sn bond lengths are 3.35 Å. Au is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sn atoms. All Au–Sn bond lengths are 2.90 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Er and four equivalent Au atoms.
DOI: 10.17188/1272404
title: Materials Data on Tm(MnGe)6 by Materials Project

description: TmMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to eight Ge atoms to form distorted edge-sharing TmGe8 hexagonal bipyramids. There are two shorter (2.79 Å) and six longer (2.98 Å) Tm–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.52 Å) and two longer (2.69 Å) Mn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn atoms.
DOI: 10.17188/1272405
title: Materials Data on Yb2FeS4 by Materials Project

description: FeYb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb+2.50+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.80 Å. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–S bond lengths are 2.24 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb+2.50+ and one Fe3+ atom.
DOI: 10.17188/1272406
title: Materials Data on Sn2Rh by Materials Project

description: RhSn2 is Khatyrkite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rh is bonded in a 10-coordinate geometry to eight equivalent Sn atoms. All Rh–Sn bond lengths are 2.83 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.
DOI: 10.17188/1272407
title: Materials Data on CuBi(WO4)2 (SG:1) 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: 10.17188/1272411
title: Materials Data on CdMoPO6 by Materials Project

description: MoCdPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MoO6 octahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Mo–O bond distances ranging from 1.74–2.14 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one MoO6 octahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo5+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo5+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1272412
title: Materials Data on SrCrSn(PO4)3 (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
DOI: 10.17188/1272413
title: Materials Data on Y2Si2O7 by Materials Project

description: Y2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YO6 octahedra. There are four shorter (2.27 Å) and two longer (2.34 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1272414
title: Materials Data on FeWClO4 (SG:129) 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: 10.17188/1272415
title: Materials Data on Mn2O3 by Materials Project

description: Mn2O3 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms.
DOI: 10.17188/1272416
title: Materials Data on K2Ni2(MoO4)3 (SG:14) 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: 10.17188/1272417
title: Materials Data on K5In(MoO4)4 (SG:15) 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: 10.17188/1272418
title: Materials Data on Li2U(MoO5)2 (SG: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: 10.17188/1272419
title: Materials Data on Lu3Fe5O12 (SG:230) 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: 10.17188/1272420
title: Materials Data on Na2SrVP2O9 (SG:62) 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: 10.17188/1272421
title: Materials Data on YbCu2(MoO4)3 (SG:11) 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