cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715793
title: Materials Data on Nd3(Co2Sn)4 by Materials Project

description: Nd3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Nd–Co bond distances ranging from 3.17–3.58 Å. There are a spread of Nd–Sn bond distances ranging from 3.23–3.33 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, seven Co, and three equivalent Sn atoms to form distorted CoNd2Co7Sn3 cuboctahedra that share corners with nine CoNd4Co4Sn4 cuboctahedra and faces with fourteen CoNd2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.57 Å. All Co–Sn bond lengths are 2.68 Å. In the second Co site, Co is bonded to four equivalent Nd, four Co, and four Sn atoms to form a mixture of distorted face and corner-sharing CoNd4Co4Sn4 cuboctahedra. The Co–Co bond length is 2.47 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.84 Å. In the third Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent CoNd4Co4Sn4 cuboctahedra and faces with fourteen CoNd2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to six equivalent Nd and four Sn atoms. There are three shorter (2.56 Å) and one longer (2.76 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four Co atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd and eight Co atoms.
DOI: 10.17188/1715794
title: Materials Data on LiO8 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: 10.17188/1715795
title: Materials Data on LiVPO5 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: 10.17188/1715796
title: Materials Data on Ba2Ti2AlF11 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: 10.17188/1715797
title: Materials Data on DyTlCu by Materials Project

description: DyCuTl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Tl atoms. There are a spread of Dy–Cu bond distances ranging from 2.96–3.03 Å. There are one shorter (3.22 Å) and two longer (3.23 Å) Dy–Tl bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. Tl is bonded to three equivalent Dy and three equivalent Tl atoms to form edge-sharing TlDy3Tl3 octahedra. There are one shorter (3.03 Å) and two longer (3.04 Å) Tl–Tl bond lengths.
DOI: 10.17188/1715798
title: Materials Data on Mg16Al12Cr by Materials Project

description: Mg16CrAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Cr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. The Mg–Cr bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.11 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Cr, and twelve Al atoms. The Mg–Cr bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. Cr is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Cr–Al bond lengths are 2.88 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cr, and three Al atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Al–Al bond lengths.
DOI: 10.17188/1715799
title: Materials Data on NaAlCr2O10 by Materials Project

description: NaCr2AlO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent CrO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.53–2.81 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.87–1.91 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Cr, and one Al atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Cr, and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Na and one Cr atom.
DOI: 10.17188/1715800
title: Materials Data on Li2MnFeO4 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: 10.17188/1715801
title: Materials Data on LiTi2VO6 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: 10.17188/1715802
title: Materials Data on Be6Al4Si12O37 by Materials Project

description: (Be3Al2Si6O18)4O2 crystallizes in the hexagonal P622 space group. The structure is three-dimensional and consists of one water molecule and one Be3Al2Si6O18 framework. In the Be3Al2Si6O18 framework, Be is bonded to four equivalent O atoms to form distorted BeO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. All Be–O bond lengths are 1.67 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent BeO4 trigonal pyramids. All Al–O bond lengths are 1.93 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent BeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.61 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one Al, and one Si atom. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1715803
title: Materials Data on FeCuAs2PbO10 by Materials Project

description: FeCuPbAs2O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.59 Å. Cu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. Pb4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.69 Å) Pb–O bond lengths. As5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.45–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Pb4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and one As5+ atom.
DOI: 10.17188/1715804
title: Materials Data on Lu3AlNi8 by Materials Project

description: Lu3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.00 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.87 Å) and twelve longer (3.17 Å) Lu–Ni bond lengths. All Lu–Al bond lengths are 2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Lu, six Ni, and one Al atom to form distorted NiLu5AlNi6 cuboctahedra that share corners with two equivalent AlLu3Ni9 cuboctahedra, corners with nineteen NiLu5AlNi6 cuboctahedra, edges with eight equivalent NiLu5AlNi6 cuboctahedra, faces with three equivalent AlLu3Ni9 cuboctahedra, and faces with seventeen NiLu5AlNi6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.48 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.44 Å. In the second Ni site, Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Al atoms to form NiLu3Al3Ni6 cuboctahedra that share corners with three equivalent AlLu3Ni9 cuboctahedra, corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent NiLu3Al3Ni6 cuboctahedra, faces with three equivalent AlLu3Ni9 cuboctahedra, and faces with twenty NiLu5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.87 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with six equivalent AlLu3Ni9 cuboctahedra, corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with twenty NiLu5AlNi6 cuboctahedra. Al is bonded to three equivalent Lu and nine Ni atoms to form distorted AlLu3Ni9 cuboctahedra that share corners with twenty-one NiLu5AlNi6 cuboctahedra, edges with six equivalent AlLu3Ni9 cuboctahedra, and faces with twenty-one NiLu5AlNi6 cuboctahedra.
DOI: 10.17188/1715805
title: Materials Data on CdCu2SiTe4 by Materials Project

description: Cu2CdSiTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent SiTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent SiTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Si–Te bond lengths are 2.58 Å. Te2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing TeCdCu2Si tetrahedra.
DOI: 10.17188/1715806
title: Materials Data on NaPO4 by Materials Project

description: NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one P atom.
DOI: 10.17188/1715807
title: Materials Data on PmS by Materials Project

description: PmS crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PmS sheets oriented in the (0, 0, 1) direction. Pm is bonded to five equivalent S atoms to form a mixture of distorted corner and edge-sharing PmS5 square pyramids. There are four shorter (2.83 Å) and one longer (2.86 Å) Pm–S bond lengths. S is bonded to five equivalent Pm atoms to form a mixture of corner and edge-sharing SPm5 square pyramids.
DOI: 10.17188/1715808
title: Materials Data on Cs2ScAgF6 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: 10.17188/1715810
title: Materials Data on BaSrPrCu3O7 by Materials Project

description: BaSrPrCu3O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.75–2.94 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.22 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.09 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1715811
title: Materials Data on NaCeTiNbO6F by Materials Project

description: NaCeTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent CeO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.63 Å) and four longer (2.72 Å) Na–O bond lengths. Both Na–F bond lengths are 2.20 Å. Ce3+ is bonded to six O2- and two equivalent F1- atoms to form distorted CeO6F2 hexagonal bipyramids that share edges with two equivalent CeO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.52 Å) and two longer (2.61 Å) Ce–O bond lengths. Both Ce–F bond lengths are 2.33 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent CeO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. All Ti–O bond lengths are 1.99 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent CeO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Ce3+ atoms to form corner-sharing FNa2Ce2 tetrahedra.
DOI: 10.17188/1715812
title: Materials Data on K2VO6 by Materials Project

description: K2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.73 Å. In the second V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.67–2.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent K and two V atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, two V, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one V, and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.
DOI: 10.17188/1715813
title: Materials Data on Cr2P3O13 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