cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672859
title: Materials Data on SrMg6Zr by Materials Project

description: SrMg6Zr is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Zr atoms to form distorted SrMg10Zr2 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrMg10Zr2 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent ZrSr2Mg10 cuboctahedra, faces with two equivalent SrMg10Zr2 cuboctahedra, faces with two equivalent ZrSr2Mg10 cuboctahedra, and faces with eight MgMg10Zr2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.29–3.48 Å. Both Sr–Zr bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.38 Å. There are one shorter (3.11 Å) and one longer (3.49 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent ZrSr2Mg10 cuboctahedra, corners with six equivalent MgMg10Zr2 cuboctahedra, edges with two equivalent ZrSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent ZrSr2Mg10 cuboctahedra, faces with four MgMg10Zr2 cuboctahedra, and faces with six equivalent SrMg10Zr2 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.48 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.31 Å. Both Mg–Zr bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrMg10Zr2 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg10Zr2 cuboctahedra, edges with four equivalent MgMg10Zr2 cuboctahedra, faces with two equivalent SrMg10Zr2 cuboctahedra, faces with four MgMg10Zr2 cuboctahedra, and faces with six equivalent ZrSr2Mg10 cuboctahedra. Zr is bonded to two equivalent Sr and ten Mg atoms to form ZrSr2Mg10 cuboctahedra that share corners with four equivalent MgMg10Zr2 cuboctahedra, corners with six equivalent ZrSr2Mg10 cuboctahedra, edges with two equivalent MgMg10Zr2 cuboctahedra, edges with four equivalent SrMg10Zr2 cuboctahedra, faces with two equivalent SrMg10Zr2 cuboctahedra, faces with two equivalent ZrSr2Mg10 cuboctahedra, and faces with eight MgMg10Zr2 cuboctahedra.
DOI: 10.17188/1672860
title: Materials Data on Li(CoO2)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: 10.17188/1672861
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (1.95 Å) and one longer (2.87 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.31–2.85 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 1.93 Å. There are one shorter (2.02 Å) and one longer (2.48 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 1.89 Å. There are a spread of Mg–Si bond distances ranging from 2.27–2.61 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to two Mg and one Si atom. The Mg–Mg bond length is 2.80 Å. The Mg–Si bond length is 1.75 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (1.93 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.39–2.78 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.83 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and one Si atom. The Mg–Mg bond length is 2.56 Å. The Mg–Si bond length is 2.59 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to three Mg and one Si atom. The Si–Si bond length is 1.64 Å. In the third Si site, Si is bonded in a 3-coordinate geometry to two Mg and one Si atom. The Si–Si bond length is 1.63 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 1.93 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and one Si atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg and one Si atom.
DOI: 10.17188/1672862
title: Materials Data on Li4VTe(WO6)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: 10.17188/1672863
title: Materials Data on FeH2Cl5O3 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: 10.17188/1672864
title: Materials Data on P2N6O by Materials Project

description: (N2)3(P2N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve nitrogen molecules and four P2N3O clusters. In each P2N3O cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three N+1.33- and one O2- atom. There is one shorter (1.63 Å) and two longer (1.70 Å) P–N bond length. The P–O bond length is 1.49 Å. In the second P5+ site, P5+ is bonded in a linear geometry to two N+1.33- atoms. There is one shorter (1.50 Å) and one longer (1.55 Å) P–N bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to one N+1.33- and one O2- atom. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There is two shorter (1.56 Å) and one longer (1.60 Å) P–N bond length. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the second N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the third N+1.33- site, N+1.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the sixth N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1672865
title: Materials Data on ScZnAg2 by Materials Project

description: ScAg2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAg2Zn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.77 Å. Ag is bonded in a linear geometry to one Sc and one Zn atom. The Ag–Zn bond length is 2.74 Å. Zn is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1672866
title: Materials Data on U8TiSe17 by Materials Project

description: U8TiSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.75+ sites. In the first U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.91–3.05 Å. In the second U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–2.93 Å. In the third U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.82–3.11 Å. Ti4+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.47 Å) and four longer (2.56 Å) Ti–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.75+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3Ti tetrahedra, edges with two equivalent SeU3Ti tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded to six U+3.75+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3Ti tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.75+ atoms. In the fourth Se2- site, Se2- is bonded to three U+3.75+ and one Ti4+ atom to form distorted SeU3Ti tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3Ti tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3Ti tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.75+ and one Ti4+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.75+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.75+ atoms.
DOI: 10.17188/1672867
title: Materials Data on Ca11(CoN5)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: 10.17188/1672868
title: Materials Data on NaCaYCdF8 by Materials Project

description: NaCaYCdF8 is Fluorite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.44 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.38 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.31 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Cd–F bond lengths are 2.38 Å. F1- is bonded to one Na1+, one Ca2+, one Y3+, and one Cd2+ atom to form a mixture of edge and corner-sharing FNaCaYCd tetrahedra.
DOI: 10.17188/1672869
title: Materials Data on LaCeZn2 by Materials Project

description: CeLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.21 Å. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent La atoms.
DOI: 10.17188/1672870
title: Materials Data on K3Eu by Materials Project

description: K3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Eu atoms to form distorted KK8Eu4 cuboctahedra that share corners with four equivalent EuK12 cuboctahedra, corners with fourteen equivalent KK8Eu4 cuboctahedra, edges with six equivalent EuK12 cuboctahedra, edges with twelve equivalent KK8Eu4 cuboctahedra, faces with four equivalent EuK12 cuboctahedra, and faces with sixteen equivalent KK8Eu4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.54–4.63 Å. There are two shorter (4.55 Å) and two longer (4.58 Å) K–Eu bond lengths. Eu is bonded to twelve equivalent K atoms to form EuK12 cuboctahedra that share corners with six equivalent EuK12 cuboctahedra, corners with twelve equivalent KK8Eu4 cuboctahedra, edges with eighteen equivalent KK8Eu4 cuboctahedra, faces with eight equivalent EuK12 cuboctahedra, and faces with twelve equivalent KK8Eu4 cuboctahedra.
DOI: 10.17188/1672871
title: Materials Data on Mg6SnW by Materials Project

description: Mg6WSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.24 Å. Both Mg–W bond lengths are 3.02 Å. There are one shorter (2.93 Å) and one longer (3.21 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10W2 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent SnMg10W2 cuboctahedra, edges with four equivalent MgMg4Sn2W2 cuboctahedra, faces with two equivalent MgMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six equivalent WMg10Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. Both Mg–Sn bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to four Mg, two equivalent W, and two equivalent Sn atoms to form distorted MgMg4Sn2W2 cuboctahedra that share corners with two equivalent SnMg10W2 cuboctahedra, corners with four equivalent WMg10Sn2 cuboctahedra, corners with twelve MgMg10Sn2 cuboctahedra, edges with two equivalent MgMg10Sn2 cuboctahedra, edges with two equivalent WMg10Sn2 cuboctahedra, edges with two equivalent SnMg10W2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with four equivalent MgMg4Sn2W2 cuboctahedra. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–W bond lengths. Both Mg–Sn bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.11 Å. W is bonded to ten Mg and two equivalent Sn atoms to form WMg10Sn2 cuboctahedra that share corners with six equivalent WMg10Sn2 cuboctahedra, corners with eight equivalent MgMg4Sn2W2 cuboctahedra, edges with four equivalent MgMg4Sn2W2 cuboctahedra, edges with four equivalent SnMg10W2 cuboctahedra, faces with two equivalent WMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six equivalent MgMg10Sn2 cuboctahedra. Both W–Sn bond lengths are 3.00 Å. Sn is bonded to ten Mg and two equivalent W atoms to form SnMg10W2 cuboctahedra that share corners with six equivalent SnMg10W2 cuboctahedra, corners with eight MgMg10Sn2 cuboctahedra, edges with four equivalent WMg10Sn2 cuboctahedra, edges with six MgMg10Sn2 cuboctahedra, faces with two equivalent WMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six MgMg10Sn2 cuboctahedra.
DOI: 10.17188/1672872
title: Materials Data on Er2Mn12P7 by Materials Project

description: Er2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent P atoms. All Er–P bond lengths are 2.83 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent P atoms. All Er–P bond lengths are 2.83 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.34 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.57 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1672873
title: Materials Data on Ca7CN6 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: 10.17188/1672874
title: Materials Data on Al2NiO4 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: 10.17188/1672877
title: Materials Data on BaP2PdO7 by Materials Project

description: BaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. 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 three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–58°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Pd2+, and one P5+ atom.
DOI: 10.17188/1672878
title: Materials Data on Gd2ScNbO7 by Materials Project

description: Gd2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1672879
title: Materials Data on MgCuN 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: 10.17188/1672880
title: Materials Data on Ca3Mn2(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: 10.17188/1672881
title: Materials Data on SrLaFeCoO6 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: 10.17188/1672882
title: Materials Data on Ca2MnAs2(H2O5)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: 10.17188/1672883
title: Materials Data on K3FeO4 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