cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674100
title: Materials Data on Th2Tl by Materials Project

description: Th2Tl is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Tl atoms. All Th–Tl bond lengths are 3.36 Å. Tl is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.03 Å.
DOI: 10.17188/1674101
title: Materials Data on TiNiO3 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: 10.17188/1674102
title: Materials Data on Fe10O11F9 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: 10.17188/1674103
title: Materials Data on Ca3TlO5 by Materials Project

description: Ca3TlO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.31 Å) and four longer (2.55 Å) Ca–O bond lengths. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two equivalent TlO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.20 Å) and four longer (2.40 Å) Tl–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa4 tetrahedra, corners with three equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa4 tetrahedra, and edges with three equivalent OCa4Tl trigonal bipyramids. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form distorted OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa4 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with five equivalent OCa3Tl2 square pyramids, and edges with three equivalent OCa4Tl trigonal bipyramids. In the third O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share corners with six equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa4 tetrahedra, corners with eight equivalent OCa4Tl trigonal bipyramids, and edges with two equivalent OCa4Tl trigonal bipyramids.
DOI: 10.17188/1674104
title: Materials Data on EuAg3 by Materials Project

description: EuAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are a spread of Eu–Ag bond distances ranging from 3.12–3.73 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Eu and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgEu4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.12 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six equivalent Eu and eight equivalent Ag atoms.
DOI: 10.17188/1674105
title: Materials Data on MnAl2Sb2(PO4)6 by Materials Project

description: MnAl2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.95 Å) Al–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Sb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.
DOI: 10.17188/1674106
title: Materials Data on NbCr3(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: 10.17188/1674107
title: Materials Data on RbH(CO)4 by Materials Project

description: RbH(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.50 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.31 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one C+1.50+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+, one C+1.50+, and one H1+ atom.
DOI: 10.17188/1674108
title: Materials Data on Ni2BiB(PO5)2 by Materials Project

description: Ni2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1674109
title: Materials Data on La2US5 by Materials Project

description: ULa2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.90 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.10 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent La3+ atoms to form distorted SLa2U2 trigonal pyramids that share corners with six SLa4U square pyramids, corners with two equivalent SLa4U trigonal bipyramids, corners with six equivalent SLa2U2 trigonal pyramids, edges with three SLa4U square pyramids, edges with two equivalent SLa4U trigonal bipyramids, and an edgeedge with one SLa2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent La3+ atoms to form distorted SLa4U trigonal bipyramids that share corners with six SLa4U square pyramids, corners with four equivalent SLa4U trigonal bipyramids, corners with four equivalent SLa2U2 trigonal pyramids, edges with six SLa4U square pyramids, and edges with four equivalent SLa2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent La3+ atoms to form SLa4U square pyramids that share corners with four equivalent SLa4U square pyramids, corners with five equivalent SLa4U trigonal bipyramids, corners with eight equivalent SLa2U2 trigonal pyramids, edges with three SLa4U square pyramids, edges with two equivalent SLa4U trigonal bipyramids, edges with two equivalent SLa2U2 trigonal pyramids, and a faceface with one SLa4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent La3+ atoms to form distorted SLa4U square pyramids that share corners with eight SLa4U square pyramids, a cornercorner with one SLa4U trigonal bipyramid, corners with four equivalent SLa2U2 trigonal pyramids, an edgeedge with one SLa4U square pyramid, edges with four equivalent SLa4U trigonal bipyramids, edges with four equivalent SLa2U2 trigonal pyramids, and a faceface with one SLa4U square pyramid.
DOI: 10.17188/1674110
title: Materials Data on Sr2Rh by Materials Project

description: Sr2Rh is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to four equivalent Rh atoms to form a mixture of edge and corner-sharing SrRh4 tetrahedra. All Sr–Rh bond lengths are 3.19 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1674111
title: Materials Data on LiInN 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: 10.17188/1674112
title: Materials Data on Na3(CoO2)5 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: 10.17188/1674113
title: Materials Data on EuS3 by Materials Project

description: EuS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to twelve S+0.67- atoms to form distorted EuS12 cuboctahedra that share corners with four equivalent EuS12 cuboctahedra, edges with eight equivalent EuS12 cuboctahedra, edges with sixteen equivalent SEu4S8 cuboctahedra, faces with four equivalent EuS12 cuboctahedra, and faces with eight equivalent SEu4S8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (3.20 Å) Eu–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded to four equivalent Eu2+ and eight S+0.67- atoms to form distorted SEu4S8 cuboctahedra that share corners with twelve equivalent SEu4S8 cuboctahedra, edges with eight equivalent EuS12 cuboctahedra, edges with eight equivalent SEu4S8 cuboctahedra, faces with four equivalent EuS12 cuboctahedra, and faces with ten equivalent SEu4S8 cuboctahedra. There are four shorter (2.77 Å) and four longer (3.20 Å) S–S bond lengths. In the second S+0.67- site, S+0.67- is bonded in a square co-planar geometry to four equivalent Eu2+ and eight equivalent S+0.67- atoms.
DOI: 10.17188/1674114
title: Materials Data on BiB5 by Materials Project

description: B5Bi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two B5Bi clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is two shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.61 Å. In the second B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.63 Å) and one longer (1.74 Å) B–B bond length. The B–Bi bond length is 2.35 Å. In the third B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.64 Å) and two longer (1.69 Å) B–B bond length. The B–Bi bond length is 2.33 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.69 Å) and one longer (1.70 Å) B–B bond length. The B–Bi bond length is 2.48 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to four B+0.60- and one Bi3+ atom. There are a spread of B–B bond distances ranging from 1.65–1.78 Å. The B–Bi bond length is 2.51 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.74 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to five B+0.60- and one Bi3+ atom. There is one shorter (1.81 Å) and one longer (1.97 Å) B–B bond length. The B–Bi bond length is 2.55 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.59 Å) and one longer (1.75 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to four B+0.60- and one Bi3+ atom. The B–B bond length is 1.77 Å. The B–Bi bond length is 2.45 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to five B+0.60- atoms. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to three B+0.60- atoms. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms.
DOI: 10.17188/1674115
title: Materials Data on K2Cr2O7 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: 10.17188/1674117
title: Materials Data on V4CuO11 by Materials Project

description: V4CuO11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.11 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the third V5+ site, V5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.50 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom.
DOI: 10.17188/1674119
title: Materials Data on CaCdP2O7 by Materials Project

description: CaCdP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.08 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.38 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 CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1674120
title: Materials Data on Cr2CuO4 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: 10.17188/1674121
title: Materials Data on Ba3P2(SeO)4 by Materials Project

description: Ba3P2(SeO)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba3P2(SeO)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Se2- and five O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.82 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ba–O bond length is 2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1674122
title: Materials Data on LiCu2(RhO2)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: 10.17188/1674123
title: Materials Data on Al2CrO5 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: 10.17188/1674124
title: Materials Data on K3VH2(CO5)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