cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707287
title: Materials Data on SrH4Ir(OF3)2 by Materials Project

description: SrIrH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.73 Å. There are a spread of Sr–F bond distances ranging from 2.47–2.58 Å. Ir4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–1.99 Å. There are four 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. In the third 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 fourth 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ir4+ atom.
DOI: 10.17188/1707289
title: Materials Data on BaCl2O11 by Materials Project

description: BaO11Cl2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two BaO11Cl2 sheets oriented in the (0, 1, 0) direction. Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a water-like geometry to one Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1707290
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, face, and corner-sharing CaCa12 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.89 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with twelve CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and a faceface with one CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1707291
title: Materials Data on K3Al by Materials Project

description: (K)3Al crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two aluminum molecules and six potassium molecules.
DOI: 10.17188/1707293
title: Materials Data on K by Materials Project

description: K crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight equivalent K atoms to form distorted edge-sharing KK8 hexagonal bipyramids. All K–K bond lengths are 4.51 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six K atoms. There are a spread of K–K bond distances ranging from 4.28–4.46 Å.
DOI: 10.17188/1707294
title: Materials Data on NaCaFe2(SiO3)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: 10.17188/1707295
title: Materials Data on Ba2TlAu by Materials Project

description: Ba2AuTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AuTl ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Au and one Tl atom. The Ba–Au bond length is 3.09 Å. The Ba–Tl bond length is 3.35 Å. Au is bonded in a linear geometry to two equivalent Ba atoms. Tl is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1707296
title: Materials Data on TaCr3(CuS4)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: 10.17188/1707297
title: Materials Data on YMg by Materials Project

description: MgY is beta-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Y atoms to form distorted MgY7Mg5 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve equivalent MgY7Mg5 cuboctahedra, edges with eight equivalent YY5Mg7 cuboctahedra, edges with ten MgY8Mg4 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.38–3.46 Å. There are a spread of Mg–Y bond distances ranging from 3.30–3.53 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve equivalent YY5Mg7 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with fourteen MgY8Mg4 cuboctahedra, faces with eight equivalent MgY7Mg5 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are a spread of Mg–Y bond distances ranging from 3.35–3.43 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four equivalent Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve equivalent MgY7Mg5 cuboctahedra, edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY4Mg8 cuboctahedra, faces with eight equivalent YY5Mg7 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.47 Å. In the second Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve equivalent YY5Mg7 cuboctahedra, edges with eight equivalent MgY7Mg5 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY7Mg5 cuboctahedra. There are one shorter (3.38 Å) and two longer (3.39 Å) Y–Y bond lengths.
DOI: 10.17188/1707298
title: Materials Data on LiNiPO4 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: 10.17188/1707299
title: Materials Data on KTl3O6 by Materials Project

description: KTl2O4TlO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two thallium molecules; four water molecules; and one KTl2O4 sheet oriented in the (0, 0, 1) direction. In the KTl2O4 sheet, K is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All K–O bond lengths are 2.67 Å. Tl is bonded in a linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 1.92 Å. O is bonded in a linear geometry to one K and one Tl atom.
DOI: 10.17188/1707300
title: Materials Data on UNO8 by Materials Project

description: U2NO13NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two U2NO13 clusters. In each U2NO13 cluster, there are two inequivalent U sites. In the first U site, U is bonded in a 2-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.81–2.58 Å. In the second U site, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.82–2.92 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one U and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a water-like geometry to two U atoms. In the tenth O site, O is bonded in a water-like geometry to two U atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one U and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1707301
title: Materials Data on ErCo5Si3 by Materials Project

description: ErCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent ErSi6 pentagonal pyramids. There are four shorter (2.88 Å) and two longer (2.92 Å) Er–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.23–2.38 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.31 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.25 Å) and two longer (2.41 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Er3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1707302
title: Materials Data on ThGaIr by Materials Project

description: ThIrGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Ir and six equivalent Ga atoms. There are four shorter (3.00 Å) and one longer (3.01 Å) Th–Ir bond lengths. There are two shorter (3.27 Å) and four longer (3.32 Å) Th–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ga atoms. All Ir–Ga bond lengths are 2.67 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Ir–Ga bond lengths are 2.85 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Th, four Ir, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å.
DOI: 10.17188/1707303
title: Materials Data on Sr2TiAlCu2O7 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: 10.17188/1707304
title: Materials Data on NaGd3GeS7 by Materials Project

description: NaGd3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.71 Å) and three longer (2.74 Å) Na–S bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.32 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Gd3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Ge4+ atom.
DOI: 10.17188/1707305
title: Materials Data on In5AgSe8 by Materials Project

description: AgIn5Se8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.72 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1707306
title: Materials Data on Li(TmGe)4 by Materials Project

description: LiTm4Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.66–3.11 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–2.99 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.33 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Tm, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Tm, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1707307
title: Materials Data on IrO2 by Materials Project

description: IrO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ir–O bond lengths are 2.02 Å. O2- is bonded in a trigonal planar geometry to three equivalent Ir4+ atoms.
DOI: 10.17188/1707308
title: Materials Data on SmRe2 by Materials Project

description: SmRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.19 Å) and nine longer (3.22 Å) Sm–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Sm and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReSm6Re6 cuboctahedra. All Re–Re bond lengths are 2.76 Å. In the second Re site, Re is bonded to six equivalent Sm and six Re atoms to form a mixture of face, edge, and corner-sharing ReSm6Re6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.81 Å) Re–Re bond lengths.
DOI: 10.17188/1707309
title: Materials Data on AlBr3N by Materials Project

description: AlNBr3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen AlNBr3 clusters. Al is bonded in a trigonal pyramidal geometry to one N and three Br atoms. The Al–N bond length is 2.02 Å. There are one shorter (2.27 Å) and two longer (2.29 Å) Al–Br bond lengths. N is bonded in a single-bond geometry to one Al atom. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In the third Br site, Br is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1707310
title: Materials Data on LiNdGe2 by Materials Project

description: LiNdGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.55–2.74 Å. Nd is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.09–3.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Nd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Nd, and two equivalent Ge atoms.
DOI: 10.17188/1707311
title: Materials Data on LiFeB2O5 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: 10.17188/1707312
title: Materials Data on Li4Mn3Ni2Sb3O16 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: 10.17188/1707313
title: Materials Data on KSbMoO5 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: 10.17188/1707314
title: Materials Data on Mg2BiN3 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: 10.17188/1707315
title: Materials Data on V4(OF3)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: 10.17188/1707316
title: Materials Data on LiMnPO4 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