cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748290
title: Materials Data on SrCa3Hf4O12 by Materials Project

description: SrCa3Hf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are three 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 2.36–2.90 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 2.36–2.86 Å. In the third 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 2.37–2.86 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Hf–O bond distances ranging from 2.08–2.10 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Hf–O bond distances ranging from 2.08–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Hf4+ atoms to form distorted corner-sharing OSrCaHf2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Hf4+ atoms to form distorted corner-sharing OSrCaHf2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Hf4+ atoms.
DOI: 10.17188/1748291
title: Materials Data on ZnFeP2O7 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: 10.17188/1748292
title: Materials Data on Ba2Ge4Pd5 by Materials Project

description: Ba2Pd5Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to five Pd and two equivalent Ge atoms. There are a spread of Ba–Pd bond distances ranging from 3.30–3.51 Å. Both Ba–Ge bond lengths are 3.41 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.59 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Pd–Ge bond lengths. Ge is bonded in a 6-coordinate geometry to one Ba and five Pd atoms.
DOI: 10.17188/1748293
title: Materials Data on Nd3TaO7 by Materials Project

description: Nd3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.76 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–O bond distances ranging from 2.31–2.72 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1748294
title: Materials Data on H4SO5 by Materials Project

description: H4SO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1748295
title: Materials Data on KMg6Sn by Materials Project

description: KMg6Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Sn atoms to form a mixture of corner and face-sharing KMg10Sn2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.34–3.52 Å. Both K–Sn bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.37 Å. The Mg–Sn bond length is 3.35 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, three Mg, and two equivalent Sn atoms. The Mg–Mg bond length is 3.26 Å. Both Mg–Sn bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.33 Å. Both Mg–Sn bond lengths are 3.38 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Sn is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms.
DOI: 10.17188/1748296
title: Materials Data on BN by Materials Project

description: BN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.39 Å) and two longer (1.50 Å) B–N bond length. In the second B3+ site, B3+ is bonded to four N3- atoms to form corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.49–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1748298
title: Materials Data on Pu2TcB6 by Materials Project

description: Pu2TcB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+3.50+ sites. In the first Pu+3.50+ site, Pu+3.50+ is bonded in a 2-coordinate geometry to three equivalent Tc1- and fourteen B1- atoms. There are a spread of Pu–Tc bond distances ranging from 3.02–3.15 Å. There are a spread of Pu–B bond distances ranging from 2.61–2.76 Å. In the second Pu+3.50+ site, Pu+3.50+ is bonded in a 12-coordinate geometry to one Pu+3.50+, two equivalent Tc1-, and twelve B1- atoms. The Pu–Pu bond length is 2.63 Å. There are one shorter (2.97 Å) and one longer (2.98 Å) Pu–Tc bond lengths. There are a spread of Pu–B bond distances ranging from 2.63–2.69 Å. Tc1- is bonded in a 10-coordinate geometry to five Pu+3.50+ and ten B1- atoms. There are a spread of Tc–B bond distances ranging from 2.34–2.40 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 8-coordinate geometry to six Pu+3.50+ and two B1- atoms. Both B–B bond lengths are 1.68 Å. In the second B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Pu+3.50+, two equivalent Tc1-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the third B1- site, B1- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms. The B–B bond length is 1.82 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms. The B–B bond length is 1.82 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms.
DOI: 10.17188/1748299
title: Materials Data on Lu4V4O13 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: 10.17188/1748300
title: Materials Data on NaPbO3 by Materials Project

description: NaPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent PbO6 octahedra. All Na–O bond lengths are 3.04 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.15 Å. O is bonded in a linear geometry to four equivalent Na and two equivalent Pb atoms.
DOI: 10.17188/1748301
title: Materials Data on BaTm2CoO5 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: 10.17188/1748302
title: Materials Data on KP4(CO2)4 by Materials Project

description: KP4(CO)4(O2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and four KP4(CO)4 sheets oriented in the (0, 0, 1) direction. In each KP4(CO)4 sheet, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.61 Å. C+1.25- is bonded in a 4-coordinate geometry to one C+1.25- and two equivalent P5+ atoms. The C–C bond length is 1.60 Å. Both C–P bond lengths are 1.75 Å. P5+ is bonded in a 1-coordinate geometry to two equivalent C+1.25- and one O2- atom. The P–O bond length is 1.49 Å. O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1748303
title: Materials Data on Rb2ZrSi3O10 by Materials Project

description: Rb2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.38 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.40 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Zr, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Rb, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb, one Zr, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Rb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Si atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one Si atom.
DOI: 10.17188/1748304
title: Materials Data on Ba2VCu2F12 by Materials Project

description: Ba2VCu2F12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent CuF6 octahedra, corners with three equivalent VF6 octahedra, edges with four equivalent BaF12 cuboctahedra, an edgeedge with one VF6 octahedra, edges with two equivalent CuF6 octahedra, a faceface with one BaF12 cuboctahedra, and faces with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ba–F bond distances ranging from 2.74–3.23 Å. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent BaF12 cuboctahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–F bond distances ranging from 1.83–1.93 Å. Cu+1.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent VF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one CuF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cu–F bond distances ranging from 1.88–2.30 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V5+, and one Cu+1.50+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cu+1.50+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cu+1.50+ atom.
DOI: 10.17188/1748306
title: Materials Data on Zr2CoRu by Materials Project

description: Zr2RuCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RuCo ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ru and one Co atom. The Zr–Ru bond length is 2.24 Å. The Zr–Co bond length is 2.15 Å. Ru is bonded in a linear geometry to two equivalent Zr atoms. Co is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1748307
title: Materials Data on Mn12O5F19 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: 10.17188/1748310
title: Materials Data on Li3Ti4MnO12 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: 10.17188/1748312
title: Materials Data on ErGa3Ru by Materials Project

description: ErRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Er–Ru bond lengths are 3.20 Å. There are eight shorter (2.94 Å) and two longer (3.20 Å) Er–Ga bond lengths. Ru is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted RuEr4Ga8 cuboctahedra that share corners with four equivalent RuEr4Ga8 cuboctahedra, edges with four equivalent GaEr6 octahedra, and faces with eight equivalent RuEr4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Er atoms to form GaEr6 octahedra that share corners with six equivalent GaEr6 octahedra and edges with twelve equivalent RuEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1748313
title: Materials Data on Nb6PdPt by Materials Project

description: Nb6PtPd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Pt, and two equivalent Pd atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–Nb bond lengths. Both Nb–Pt bond lengths are 2.90 Å. Both Nb–Pd bond lengths are 2.91 Å. Pt is bonded to twelve equivalent Nb atoms to form PtNb12 cuboctahedra that share edges with six equivalent PtNb12 cuboctahedra and faces with eight equivalent PdNb12 cuboctahedra. Pd is bonded to twelve equivalent Nb atoms to form PdNb12 cuboctahedra that share edges with six equivalent PdNb12 cuboctahedra and faces with eight equivalent PtNb12 cuboctahedra.
DOI: 10.17188/1748314
title: Materials Data on HoAl3(BO3)4 by Materials Project

description: HoAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Ho–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.
DOI: 10.17188/1748315
title: Materials Data on DyMgMnS4 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: 10.17188/1748316
title: Materials Data on Na3MnO3 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: 10.17188/1748317
title: Materials Data on Cr4OF11 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