cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320728
title: Materials Data on Mg2Sn2O5 by Materials Project

description: Mg2Sn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.41 Å. Sn3+ is bonded to five O2- atoms to form corner-sharing SnO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.08–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Sn3+ atoms to form distorted OMg4Sn2 octahedra that share corners with eight equivalent OMg2Sn2 tetrahedra, edges with two equivalent OMg4Sn2 octahedra, edges with two equivalent OMg2Sn2 tetrahedra, and faces with four equivalent OMg2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sn3+ atoms to form distorted OMg2Sn2 tetrahedra that share corners with four equivalent OMg4Sn2 octahedra, corners with four equivalent OMg2Sn2 tetrahedra, corners with eight equivalent OMg2Sn2 trigonal pyramids, and an edgeedge with one OMg4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–79°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sn3+ atoms to form distorted OMg2Sn2 trigonal pyramids that share corners with eight equivalent OMg2Sn2 tetrahedra, corners with two equivalent OMg2Sn2 trigonal pyramids, an edgeedge with one OMg2Sn2 trigonal pyramid, and faces with two equivalent OMg4Sn2 octahedra.
DOI: 10.17188/1320729
title: Materials Data on Ca2Sn2O5 by Materials Project

description: Ca2Sn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.84 Å. Sn3+ is bonded to five O2- atoms to form corner-sharing SnO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Sn3+ atoms to form distorted edge-sharing OCa4Sn2 octahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1320730
title: Materials Data on Ca2Bi2O5 by Materials Project

description: Ca2Bi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Bi3+ atoms to form distorted OCa4Bi2 octahedra that share corners with four equivalent OCa3Bi2 trigonal bipyramids, edges with two equivalent OCa4Bi2 octahedra, and faces with four equivalent OCa3Bi2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Bi3+ atoms to form distorted OCa3Bi2 trigonal bipyramids that share corners with two equivalent OCa4Bi2 octahedra, corners with six equivalent OCa3Bi2 trigonal bipyramids, an edgeedge with one OCa3Bi2 trigonal bipyramid, and faces with two equivalent OCa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1320731
title: Materials Data on Ca2Ag2O5 by Materials Project

description: Ca2Ag2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.63 Å. Ag3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.06–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag3+ atoms to form distorted OCa4Ag2 octahedra that share corners with four equivalent OCa3Ag2 trigonal bipyramids, edges with two equivalent OCa4Ag2 octahedra, and faces with four equivalent OCa3Ag2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ag3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Ag3+ atoms to form distorted OCa3Ag2 trigonal bipyramids that share corners with two equivalent OCa4Ag2 octahedra, corners with six equivalent OCa3Ag2 trigonal bipyramids, an edgeedge with one OCa3Ag2 trigonal bipyramid, and faces with two equivalent OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1320732
title: Materials Data on AlSbO3 by Materials Project

description: AlSbO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent SbO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–87°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Sb–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1320733
title: Materials Data on Zn2Cu2O5 by Materials Project

description: Cu2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.03 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.41 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and four Zn2+ atoms to form distorted OZn4Cu2 octahedra that share corners with eight OZn2Cu2 tetrahedra, corners with four OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two OZn2Cu2 tetrahedra, and edges with four OZn2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent OZn4Cu2 octahedra, corners with four OZn2Cu2 tetrahedra, corners with four equivalent OZn2Cu2 trigonal pyramids, an edgeedge with one OZn4Cu2 octahedra, and edges with two equivalent OZn2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–61°. In the third O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent OZn4Cu2 octahedra, corners with four OZn2Cu2 tetrahedra, corners with four equivalent OZn2Cu2 trigonal pyramids, an edgeedge with one OZn4Cu2 octahedra, and edges with two equivalent OZn2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–61°. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn4Cu2 octahedra, corners with four equivalent OZn2Cu2 tetrahedra, corners with two equivalent OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two equivalent OZn2Cu2 tetrahedra, and an edgeedge with one OZn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. In the fifth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn4Cu2 octahedra, corners with four equivalent OZn2Cu2 tetrahedra, corners with two equivalent OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two equivalent OZn2Cu2 tetrahedra, and an edgeedge with one OZn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°.
DOI: 10.17188/1320734
title: Materials Data on CrF5 by Materials Project

description: CrF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CrF5 ribbons oriented in the (0, 0, 1) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Cr–F bond distances ranging from 1.75–1.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.
DOI: 10.17188/1320735
title: Materials Data on WF5 by Materials Project

description: WF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two WF5 ribbons oriented in the (0, 0, 1) direction. W5+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of W–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms.
DOI: 10.17188/1320737
title: Materials Data on AlBiO3 by Materials Project

description: BiAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–87°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Bi–O bond distances ranging from 2.31–2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1320738
title: Materials Data on Zn2Sn2O5 by Materials Project

description: Zn2Sn2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent SnO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six equivalent SnO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.01–2.65 Å. In the second Sn3+ site, Sn3+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with eight ZnO4 tetrahedra and corners with four equivalent SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 2.04–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Sn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and two equivalent Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing OZn2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing OZn2Sn2 tetrahedra.
DOI: 10.17188/1320739
title: Materials Data on CaSbO3 by Materials Project

description: CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.89 Å. Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.15 Å) and two longer (2.16 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two equivalent Sb atoms.
DOI: 10.17188/1320743
title: Materials Data on Ca(Cu2O3)2 (SG:63) 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: 10.17188/1320745
title: Materials Data on AlAgO3 by Materials Project

description: AgAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Ag–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.81 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ag3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1320747
title: Materials Data on CaBiO3 by Materials Project

description: CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two equivalent Bi atoms.
DOI: 10.17188/1320748
title: Materials Data on Zn2Bi2O5 (SG:1) 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: 10.17188/1320749
title: Materials Data on Mg2Sb2O5 (SG:55) 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: 10.17188/1320750
title: Materials Data on Mg3Co2(SiO4)3 by Materials Project

description: Mg3Co2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.21 Å) and four longer (2.35 Å) Mg–O bond lengths. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Co–O bond lengths are 1.92 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Co3+, and one Si4+ atom.
DOI: 10.17188/1320751
title: Materials Data on ZnBiO3 by Materials Project

description: ZnBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There are a spread of Zn–O bond distances ranging from 1.99–2.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Zn and two Bi atoms to form distorted corner-sharing OZn2Bi2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms.
DOI: 10.17188/1320752
title: Materials Data on Zn2Sb2O5 (SG:55) 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: 10.17188/1320753
title: Materials Data on AlSnO3 by Materials Project

description: SnAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.70 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent AlO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and two Sn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Sn3+ atom.
DOI: 10.17188/1320754
title: Materials Data on Ag2O3 (SG:63) 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: 10.17188/1320755
title: Materials Data on Mg3Si3(MoO6)2 by Materials Project

description: Mg3Si3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.40 Å) Mg–O bond lengths. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Mo–O bond lengths are 2.13 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mo3+, and one Si4+ atom.
DOI: 10.17188/1320756
title: Materials Data on Mg3Si3(NiO6)2 (SG:230) 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: 10.17188/1320757
title: Materials Data on Mg3Si3(WO6)2 (SG:230) 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: 10.17188/1320758
title: Materials Data on V2Zn3(SiO4)3 (SG:230) 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