cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300323
title: Materials Data on Ho2(SeO4)3 by Materials Project

description: Ho2(SeO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) Ho–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. All Se–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom.
DOI: 10.17188/1300324
title: Materials Data on Cs4HfO4 by Materials Project

description: Cs4HfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.13 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent HfO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.93–3.01 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.25 Å. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Hf–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom.
DOI: 10.17188/1300325
title: Materials Data on Dy2Cu2O5 by Materials Project

description: Dy2Cu2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.55 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (2.06 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Dy3+ and one Cu2+ atom to form distorted ODy3Cu tetrahedra that share corners with ten ODy3Cu tetrahedra, corners with two equivalent ODy2Cu3 trigonal bipyramids, edges with three ODy3Cu tetrahedra, and an edgeedge with one ODy2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with ten ODy3Cu tetrahedra, a cornercorner with one ODy2Cu3 trigonal bipyramid, edges with three ODy3Cu tetrahedra, and edges with two equivalent ODy2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Dy3+ and three Cu2+ atoms to form ODy2Cu3 trigonal bipyramids that share corners with six ODy3Cu tetrahedra, corners with two equivalent ODy2Cu3 trigonal bipyramids, and edges with six ODy3Cu tetrahedra.
DOI: 10.17188/1300326
title: Materials Data on Dy2P4O13 by Materials Project

description: Dy2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form DyO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent DyO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent DyO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom.
DOI: 10.17188/1300327
title: Materials Data on Na6Cu2P(CO4)4 by Materials Project

description: Na6Cu2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–85°. There are four shorter (2.39 Å) and two longer (2.44 Å) Na–O bond lengths. Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share edges with six equivalent NaO6 octahedra. All Cu–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu+2.50+, and one C4+ atom.
DOI: 10.17188/1300328
title: Materials Data on Ba2B2O5 by Materials Project

description: Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.94 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 is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. In the second 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 1.37–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.
DOI: 10.17188/1300329
title: Materials Data on Rb2MgH4 by Materials Project

description: Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H1- atoms. There are two shorter (2.84 Å) and two longer (2.88 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded to five H1- atoms to form RbH5 trigonal bipyramids that share corners with five equivalent MgH4 tetrahedra and corners with two equivalent RbH5 trigonal bipyramids. There are a spread of Rb–H bond distances ranging from 2.77–3.06 Å. Mg2+ is bonded to four H1- atoms to form MgH4 tetrahedra that share corners with five equivalent RbH5 trigonal bipyramids. There is two shorter (1.84 Å) and two longer (1.89 Å) Mg–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to one Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three Rb1+ and one Mg2+ atom.
DOI: 10.17188/1300330
title: Materials Data on Ba3(BrO)2 by Materials Project

description: Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Br bond distances ranging from 3.42–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Ba–O bond lengths. There are two shorter (3.80 Å) and one longer (3.87 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.40 Å. There are a spread of Ba–Br bond distances ranging from 3.53–3.97 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.
DOI: 10.17188/1300331
title: Materials Data on Na3CuSiCO7 by Materials Project

description: Na3CuSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, a faceface with one CuO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.24–2.78 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one Si4+ atom.
DOI: 10.17188/1300332
title: Materials Data on CsY3O5 by Materials Project

description: CsY3O5 crystallizes in the orthorhombic Pnma 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 3.13–3.42 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.18–2.63 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.20–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Y3+ atoms to form edge-sharing OY6 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms.
DOI: 10.17188/1300333
title: Materials Data on Dy2TiO5 by Materials Project

description: Dy2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are five shorter (2.31 Å) and one longer (2.34 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four DyO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Dy–O bond distances ranging from 2.21–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight DyO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.86–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ti4+ atom.
DOI: 10.17188/1300334
title: Materials Data on Na2SbAsCO7 by Materials Project

description: Na2CSbAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.36 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.10–2.45 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sb3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one As5+ atom.
DOI: 10.17188/1300335
title: Materials Data on Na2SiBiCO7 by Materials Project

description: Na2SiCBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, a faceface with one NaO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Na–O bond distances ranging from 2.25–2.60 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BiO6 octahedra and corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Bi–O bond distances ranging from 2.23–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one C3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Si4+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Si4+, and one Bi5+ atom.
DOI: 10.17188/1300338
title: Materials Data on Ba2B2O5 by Materials Project

description: Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 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 is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom.
DOI: 10.17188/1300339
title: Materials Data on Li2MnBO4 (SG:62) 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: 10.17188/1300340
title: Materials Data on Li2CoSnO4 (SG:74) 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: 10.17188/1300341
title: Materials Data on Li3MnB4O9 (SG:11) 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: 10.17188/1300343
title: Materials Data on VNi5(PO4)6 (SG:146) 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: 10.17188/1300344
title: Materials Data on Li2Fe3CuO8 (SG:186) 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: 10.17188/1300345
title: Materials Data on CrFe5(PO4)6 (SG:146) 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