cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743785
title: Materials Data on BaTaSe3 by Materials Project

description: BaTaSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are six shorter (3.59 Å) and six longer (3.64 Å) Ba–Se bond lengths. Ta4+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. All Ta–Se bond lengths are 2.63 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.
DOI: 10.17188/1743786
title: Materials Data on Li2MnOF3 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: 10.17188/1743787
title: Materials Data on ThSi3Ru by Materials Project

description: ThRuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Ru and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.39 Å) Th–Ru bond lengths. There are a spread of Th–Si bond distances ranging from 3.11–3.38 Å. Ru is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Ru–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Th, one Ru, and four equivalent Si atoms. All Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Th, two equivalent Ru, and two equivalent Si atoms.
DOI: 10.17188/1743789
title: Materials Data on Sr3Eu by Materials Project

description: Sr3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with four equivalent EuSr12 cuboctahedra, corners with fourteen equivalent SrSr8Eu4 cuboctahedra, edges with six equivalent EuSr12 cuboctahedra, edges with twelve equivalent SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Eu4 cuboctahedra. There are two shorter (4.17 Å) and six longer (4.24 Å) Sr–Sr bond lengths. There are two shorter (4.20 Å) and two longer (4.22 Å) Sr–Eu bond lengths. Eu is bonded to twelve equivalent Sr atoms to form EuSr12 cuboctahedra that share corners with six equivalent EuSr12 cuboctahedra, corners with twelve equivalent SrSr8Eu4 cuboctahedra, edges with eighteen equivalent SrSr8Eu4 cuboctahedra, faces with eight equivalent EuSr12 cuboctahedra, and faces with twelve equivalent SrSr8Eu4 cuboctahedra.
DOI: 10.17188/1743791
title: Materials Data on Rb2AgIrF6 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: 10.17188/1743792
title: Materials Data on Zn2CuC2NCl6 by Materials Project

description: CuZn2Cl6C2N crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional and consists of four ch3nc molecules and one CuZn2Cl6 framework. In the CuZn2Cl6 framework, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with four equivalent ZnCl4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.31 Å) Cu–Cl bond lengths. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Zn–Cl bond distances ranging from 2.29–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1743793
title: Materials Data on K6Al11Si13Ag5O48 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: 10.17188/1743794
title: Materials Data on Ba3W3N5 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: 10.17188/1743795
title: Materials Data on Cs2AlHgBr6 by Materials Project

description: Cs2HgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.56 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg1+, and one Al3+ atom.
DOI: 10.17188/1743796
title: Materials Data on Si2Bi13(SbO14)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: 10.17188/1743797
title: Materials Data on Fe10O9F11 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: 10.17188/1743798
title: Materials Data on Re2W by Materials Project

description: WRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 12-coordinate geometry to four equivalent W and twelve Re atoms. There are one shorter (3.07 Å) and three longer (3.17 Å) W–W bond lengths. There are six shorter (2.99 Å) and six longer (3.02 Å) W–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent W and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReRe6W6 cuboctahedra. All Re–Re bond lengths are 2.60 Å. In the second Re site, Re is bonded to six equivalent W and six Re atoms to form a mixture of face, edge, and corner-sharing ReRe6W6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.66 Å) Re–Re bond lengths.
DOI: 10.17188/1743799
title: Materials Data on CsCuTeS3 by Materials Project

description: CsCuTeS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.71 Å) and three longer (3.74 Å) Cs–S bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Te–S bond lengths are 2.39 Å. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cu1+, and one Te4+ atom.
DOI: 10.17188/1743800
title: Materials Data on CoH32C8S4(NO5)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: 10.17188/1743801
title: Materials Data on Mg2CdAu by Materials Project

description: Mg2AuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AuCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Au and one Cd atom. The Mg–Au bond length is 2.60 Å. The Mg–Cd bond length is 2.92 Å. Au is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1743802
title: Materials Data on Li10Mn3F16 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: 10.17188/1743803
title: Materials Data on HoSiO3 by Materials Project

description: HoSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent O atoms to form HoO12 cuboctahedra that share corners with twelve equivalent HoO12 cuboctahedra, faces with six equivalent HoO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ho–O bond lengths are 2.62 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.85 Å. O is bonded in a distorted linear geometry to four equivalent Ho and two equivalent Si atoms.
DOI: 10.17188/1743804
title: Materials Data on Mn5O5F 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: 10.17188/1743805
title: Materials Data on TbH18(BrO6)3 by Materials Project

description: Tb(H2O)9(BrO3)3 crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of six hypobromous acid;dihydrate molecules and two Tb(H2O)9 clusters. In each Tb(H2O)9 cluster, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.42–2.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms.
DOI: 10.17188/1743806
title: Materials Data on Pr2TlIn by Materials Project

description: Pr2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Pr–Tl bond lengths are 3.40 Å. All Pr–In bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1743807
title: Materials Data on TbBeO3 by Materials Project

description: BeTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.79 Å. Tb4+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Tb–O bond lengths are 2.53 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Tb4+ atoms.
DOI: 10.17188/1743808
title: Materials Data on CdTe by Materials Project

description: CdTe is Halite, Rock Salt-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing CdTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cd–Te bond distances ranging from 3.03–3.16 Å. Te2- is bonded to six equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1743809
title: Materials Data on NbPRh by Materials Project

description: NbRhP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent P atoms. There are a spread of Nb–Rh bond distances ranging from 2.89–2.95 Å. There are a spread of Nb–P bond distances ranging from 2.59–2.75 Å. Rh is bonded in a 12-coordinate geometry to six equivalent Nb and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.38–2.49 Å. P is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Rh atoms.
DOI: 10.17188/1743810
title: Materials Data on NaAcIn2 by Materials Project

description: NaAcIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Na–In bond lengths are 3.44 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ac–In bond lengths are 3.44 Å. In is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ac atoms.
DOI: 10.17188/1743811
title: Materials Data on VOF 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: 10.17188/1743812
title: Materials Data on Tm2Ga8Co by Materials Project

description: Tm2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with eight equivalent TmGa12 cuboctahedra, edges with twelve GaTm4Ga8 cuboctahedra, faces with five equivalent TmGa12 cuboctahedra, and faces with eight GaTm4Ga8 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 2.96–3.01 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with twelve GaTm4Ga8 cuboctahedra. There are four shorter (2.98 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with eight equivalent GaTm4Ga8 cuboctahedra, edges with four equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with nine GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. There are one shorter (2.56 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.56 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. Both Ga–Tm bond lengths are 2.96 Å. All Ga–Ga bond lengths are 2.99 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. Both Ga–Tm bond lengths are 2.96 Å. Both Ga–Ga bond lengths are 2.99 Å.
DOI: 10.17188/1743813
title: Materials Data on Li2FeSi3O8 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: 10.17188/1743814
title: Materials Data on CaMnS2 by Materials Project

description: CaMnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–S bond lengths are 2.81 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–S bond lengths are 2.64 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743815
title: Materials Data on KHgH2Cl3O by Materials Project

description: KHgH2OCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.56 Å. Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.49–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Hg2+ atoms to form distorted corner-sharing ClK2Hg2 trigonal pyramids.
DOI: 10.17188/1743816
title: Materials Data on LuAl3Ni2 by Materials Project

description: LuNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Lu–Ni bond lengths are 2.83 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Lu–Ni bond lengths are 3.08 Å. There are six shorter (3.16 Å) and six longer (3.27 Å) Lu–Al bond lengths. Ni is bonded in a 9-coordinate geometry to three Lu and six Al atoms. All Ni–Al bond lengths are 2.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Lu and four equivalent Ni atoms.
DOI: 10.17188/1743817
title: Materials Data on Na2Eu2Ti2O9 by Materials Project

description: Na2Eu2Ti2O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.66 Å. Ti is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.75–1.94 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four equivalent Na and one Ti atom. In the second O site, O is bonded in a 1-coordinate geometry to five equivalent Eu atoms. In the third O site, O is bonded to two equivalent Eu and two equivalent Ti atoms to form distorted corner-sharing OEu2Ti2 trigonal pyramids. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Eu and two equivalent Ti atoms. In the fifth O site, O is bonded in a square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1743819
title: Materials Data on Li8Co(O2F)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: 10.17188/1743820
title: Materials Data on V3Pb3N5 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: 10.17188/1743821
title: Materials Data on Li2MnPO5 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