cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742844
title: Materials Data on CaGaBiB2O7 by Materials Project

description: CaGaB2BiO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1742845
title: Materials Data on CsPO3 by Materials Project

description: CsPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.49 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1742847
title: Materials Data on Lu2Ga3Ni by Materials Project

description: Lu2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (3.12 Å) and one longer (3.15 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.94–3.18 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.93 Å) and two longer (2.99 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.95–3.33 Å. Ni is bonded in a 10-coordinate geometry to six Lu and four Ga atoms. There are three shorter (2.44 Å) and one longer (2.63 Å) Ni–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, one Ni, and three Ga atoms. There are two shorter (2.57 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, one Ni, and three Ga atoms.
DOI: 10.17188/1742848
title: Materials Data on PrSi2Ir3 by Materials Project

description: PrIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve Ir, and six equivalent Si atoms. Both Pr–Pr bond lengths are 3.65 Å. There are a spread of Pr–Ir bond distances ranging from 3.18–3.56 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.38 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Ir–Si bond lengths are 2.49 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Si atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Pr and six Ir atoms.
DOI: 10.17188/1742849
title: Materials Data on Ba2ZnMoO6 by Materials Project

description: Ba2ZnMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.96 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Zn2+ atom.
DOI: 10.17188/1742850
title: Materials Data on Bi3Mo by Materials Project

description: MoBi3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoBi3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.83–3.00 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.84–3.45 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.38 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.32 Å. In the sixth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.
DOI: 10.17188/1742851
title: Materials Data on Mg2Be3Tl2F12 by Materials Project

description: Mg2Be3Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.87–3.26 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 2.93–3.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Be2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Be2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+, one Be2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+, one Be2+, and one Tl1+ atom.
DOI: 10.17188/1742854
title: Materials Data on Li5V3P8O29 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: 10.17188/1742856
title: Materials Data on Li4V2Cr3Sn3O16 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: 10.17188/1742857
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: 10.17188/1742858
title: Materials Data on Lu3Tl by Materials Project

description: Lu3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Tl atoms to form LuLu8Tl4 cuboctahedra that share corners with four equivalent TlLu12 cuboctahedra, corners with fourteen equivalent LuLu8Tl4 cuboctahedra, edges with six equivalent TlLu12 cuboctahedra, edges with twelve equivalent LuLu8Tl4 cuboctahedra, faces with four equivalent TlLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Tl4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.35–3.40 Å. There are two shorter (3.37 Å) and two longer (3.38 Å) Lu–Tl bond lengths. Tl is bonded to twelve equivalent Lu atoms to form TlLu12 cuboctahedra that share corners with six equivalent TlLu12 cuboctahedra, corners with twelve equivalent LuLu8Tl4 cuboctahedra, edges with eighteen equivalent LuLu8Tl4 cuboctahedra, faces with eight equivalent TlLu12 cuboctahedra, and faces with twelve equivalent LuLu8Tl4 cuboctahedra.
DOI: 10.17188/1742859
title: Materials Data on Li10Mn21O48 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: 10.17188/1742861
title: Materials Data on Eu2AgPb by Materials Project

description: Eu2AgPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Pb atoms. All Eu–Ag bond lengths are 3.40 Å. All Eu–Pb bond lengths are 3.40 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1742862
title: Materials Data on CdPb2(ClO)2 by Materials Project

description: CdPb2O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPb2O2Cl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing CdCl4O2 octahedra. Both Cd–O bond lengths are 2.20 Å. All Cd–Cl bond lengths are 2.79 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Pb–O bond lengths. O2- is bonded to one Cd2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OCdPb3 tetrahedra. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1742863
title: Materials Data on La11V4O26 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: 10.17188/1742864
title: Materials Data on Li3(FeO3)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: 10.17188/1742865
title: Materials Data on Mg2Si2O5 by Materials Project

description: Mg2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Mg–O bond lengths are 2.28 Å. In the second Mg site, Mg is bonded to twelve O atoms to form MgO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, faces with four equivalent MgO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.49 Å) and four longer (2.58 Å) Mg–O bond lengths. Si is bonded to five O atoms to form SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent MgO12 cuboctahedra. There is one shorter (1.78 Å) and four longer (1.83 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Mg and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing OMg4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O site, O is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Si atoms.
DOI: 10.17188/1742866
title: Materials Data on KIO2 by Materials Project

description: KO2I crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form edge-sharing KO6 octahedra. There are four shorter (2.67 Å) and two longer (2.93 Å) K–O bond lengths. O is bonded to three equivalent K and two equivalent I atoms to form a mixture of distorted edge and corner-sharing OK3I2 square pyramids. Both O–I bond lengths are 2.23 Å. I is bonded in a distorted square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1742867
title: Materials Data on Ge7O16 by Materials Project

description: Ge7O16 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and edges with three equivalent GeO6 octahedra. There is three shorter (1.85 Å) and three longer (1.99 Å) Ge–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ge atoms.
DOI: 10.17188/1742868
title: Materials Data on In5CuTe8 by Materials Project

description: CuIn5Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.91 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) In–Te bond lengths. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1742870
title: Materials Data on Ba2CoGe2O7 by Materials Project

description: Ba2CoGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.03 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Co–O bond lengths are 2.00 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one Ge4+ atom.
DOI: 10.17188/1742871
title: Materials Data on Ba3Co2WO9 by Materials Project

description: Ba3WCo2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with three equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.10–2.15 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one W6+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one W6+, and one Co3+ atom to form distorted corner-sharing OBa4CoW octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Co3+ atom.
DOI: 10.17188/1742872
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1742873
title: Materials Data on Al(FeO2)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