cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717801
title: Materials Data on Sr2YTlCu2O7 by Materials Project

description: TlYSr2Cu2O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.42 Å) Y–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.39 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Sr2+ and two equivalent Tl3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 14–17°.
DOI: 10.17188/1717802
title: Materials Data on Sr3RuN3 by Materials Project

description: Sr3RuN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.70–2.91 Å. Ru3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ru–N bond lengths are 1.87 Å. N3- is bonded to five equivalent Sr2+ and one Ru3+ atom to form a mixture of distorted edge and corner-sharing NSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 17–46°.
DOI: 10.17188/1717803
title: Materials Data on CoH14C10(N4O)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: 10.17188/1717804
title: Materials Data on V2(OF)3 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: 10.17188/1717806
title: Materials Data on Ca2TlSn by Materials Project

description: Ca2TlSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Sn atoms. All Ca–Tl bond lengths are 3.36 Å. All Ca–Sn bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1717807
title: Materials Data on LiMn7O12 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: 10.17188/1717808
title: Materials Data on Er2ZnAg by Materials Project

description: Er2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Er–Ag bond lengths are 3.10 Å. All Er–Zn bond lengths are 3.10 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1717810
title: Materials Data on Na2SrMnV2O8 by Materials Project

description: Na2SrV2MnO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.02 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are two shorter (2.16 Å) and four longer (2.19 Å) Mn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Sr2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Sr2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom.
DOI: 10.17188/1717811
title: Materials Data on TiAlFe2 by Materials Project

description: TiFe2Al is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Ti–Fe bond lengths are 2.53 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Fe–Al bond lengths are 2.52 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1717813
title: Materials Data on VS 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: 10.17188/1717814
title: Materials Data on Sr2TlBr5 by Materials Project

description: TlSr2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.16–3.38 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.04–3.25 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.24–3.88 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Sr2+ and two equivalent Tl1+ atoms to form distorted BrSr2Tl2 trigonal pyramids that share corners with six BrSr3Tl2 square pyramids, corners with six BrSr2Tl2 trigonal pyramids, edges with three BrSr3Tl2 square pyramids, and an edgeedge with one BrSr2Tl2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted BrSr3Tl2 square pyramids that share corners with eight BrSr3Tl2 square pyramids, corners with four BrSr2Tl2 trigonal pyramids, an edgeedge with one BrSr3Tl2 square pyramid, edges with four BrSr4 trigonal pyramids, and a faceface with one BrSr3Tl2 square pyramid. In the fourth Br1- site, Br1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted BrSr3Tl2 square pyramids that share corners with four equivalent BrSr3Tl2 square pyramids, corners with eight BrSr2Tl2 trigonal pyramids, edges with three BrSr3Tl2 square pyramids, edges with two BrSr2Tl2 trigonal pyramids, and a faceface with one BrSr3Tl2 square pyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 trigonal pyramids that share corners with six BrSr3Tl2 square pyramids, corners with six BrSr2Tl2 trigonal pyramids, edges with three BrSr3Tl2 square pyramids, and an edgeedge with one BrSr4 trigonal pyramid.
DOI: 10.17188/1717815
title: Materials Data on LaPr3Al4O12 by Materials Project

description: Pr3LaAl4O12 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.48–2.91 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted PrO12 cuboctahedra that share corners with six equivalent PrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.48–2.91 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with six equivalent PrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.89 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–13°. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent La3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Pr3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1717816
title: Materials Data on CeY4Mg5 by Materials Project

description: Mg5CeY4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. All Mg–Ce bond lengths are 3.31 Å. All Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Y atoms. All Mg–Y bond lengths are 3.31 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Mg–Y bond lengths are 3.30 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight Mg atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1717817
title: Materials Data on LiPt3O4 by Materials Project

description: LiPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Li–O bond lengths are 2.48 Å. Pt+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. O2- is bonded to two equivalent Li1+ and three equivalent Pt+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Pt3 trigonal bipyramids.
DOI: 10.17188/1717818
title: Materials Data on FeHO2 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: 10.17188/1717819
title: Materials Data on NaSi2O7 by Materials Project

description: NaSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. In the third Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.16–2.54 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There is three shorter (1.60 Å) and one longer (1.76 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Si, and one O atom. The O–O bond length is 1.35 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a water-like geometry to two Na atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to two Na atoms.
DOI: 10.17188/1717820
title: Materials Data on Tm12Al7Si by Materials Project

description: Tm12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Tm–Al bond distances ranging from 2.93–3.66 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Tm–Al bond distances ranging from 2.98–3.26 Å. The Tm–Si bond length is 2.96 Å. In the third Tm site, Tm is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Tm–Al bond distances ranging from 3.06–3.42 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Tm and one Al atom. The Al–Al bond length is 2.74 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Tm atoms.
DOI: 10.17188/1717821
title: Materials Data on K2Fe2SeS3 by Materials Project

description: K2Fe2SeS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Se2-, and one S2- atom. The K–Fe bond length is 2.32 Å. There are one shorter (3.18 Å) and one longer (3.68 Å) K–Se bond lengths. The K–S bond length is 3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to two Fe3+, one Se2-, and two equivalent S2- atoms. There are one shorter (2.28 Å) and one longer (2.81 Å) K–Fe bond lengths. The K–Se bond length is 3.27 Å. There are one shorter (3.05 Å) and one longer (3.80 Å) K–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two K1+ and two S2- atoms. There is one shorter (1.71 Å) and one longer (1.89 Å) Fe–S bond length. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one K1+ and three S2- atoms. There are a spread of Fe–S bond distances ranging from 1.73–3.03 Å. Se2- is bonded in a 3-coordinate geometry to three K1+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three K1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two Fe3+ atoms.
DOI: 10.17188/1717823
title: Materials Data on Li4Mn2Si3O10 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: 10.17188/1717824
title: Materials Data on Co3Ge2 by Materials Project

description: Co3Ge2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to five Co and six Ge atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. There are three shorter (2.56 Å) and three longer (2.59 Å) Co–Ge bond lengths. In the second Co site, Co is bonded to six equivalent Co and five Ge atoms to form a mixture of distorted corner and face-sharing CoCo6Ge5 trigonal bipyramids. There are three shorter (2.27 Å) and two longer (2.44 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Co atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to nine Co atoms.
DOI: 10.17188/1717825
title: Materials Data on Li4Fe3(SiO4)3 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: 10.17188/1717826
title: Materials Data on Ca2Zn by Materials Project

description: Ca2Zn is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent Zn atoms. There are one shorter (2.98 Å) and two longer (3.03 Å) Ca–Zn bond lengths. Zn is bonded to six equivalent Ca atoms to form a mixture of edge and corner-sharing ZnCa6 octahedra. The corner-sharing octahedral tilt angles are 41°.
DOI: 10.17188/1717827
title: Materials Data on LiMnPO4 by Materials Project

description: LiMnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–O bond lengths. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1717828
title: Materials Data on Sr2InN2 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: 10.17188/1717829
title: Materials Data on Zn3Si4(WO7)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: 10.17188/1717830
title: Materials Data on LiCoPO4 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