cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722126
title: Materials Data on KAl2P2O11 by Materials Project

description: KAl2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.21 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 trigonal bipyramids that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Al–O bond distances ranging from 1.81–2.54 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent AlO6 trigonal bipyramids, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.09 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 two equivalent AlO6 octahedra and corners with two equivalent AlO6 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO6 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent O atoms. There is one shorter (1.23 Å) and one longer (1.97 Å) O–O bond length. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Al, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Al and two equivalent O atoms.
DOI: 10.17188/1722128
title: Materials Data on CrGeSbO6 by Materials Project

description: CrGeSbO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one GeO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ge–O bond distances ranging from 1.91–1.95 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent GeO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Ge4+, and one Sb5+ atom.
DOI: 10.17188/1722129
title: Materials Data on Li2TlZn by Materials Project

description: Li2ZnTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2ZnTl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Zn and one Tl atom. The Li–Zn bond length is 2.80 Å. The Li–Tl bond length is 2.86 Å. Zn is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1722130
title: Materials Data on Ni(CO2)2 by Materials Project

description: NiC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.99–2.25 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one C3+ atom.
DOI: 10.17188/1722131
title: Materials Data on Sr2LuNbO6 by Materials Project

description: Sr2LuNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 2.95 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.16 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Nb5+ atom.
DOI: 10.17188/1722132
title: Materials Data on Sr2Br2F by Materials Project

description: Sr2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2Br2F cluster. Sr is bonded in a linear geometry to one Br and one F atom. The Sr–Br bond length is 2.72 Å. The Sr–F bond length is 2.31 Å. Br is bonded in a single-bond geometry to one Sr atom. F is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1722133
title: Materials Data on SrLaVO4 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: 10.17188/1722134
title: Materials Data on Na2MnInSi2O9 by Materials Project

description: Na2MnInSi2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. Mn7+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one InO6 pentagonal pyramid, corners with four equivalent SiO4 tetrahedra, and a faceface with one InO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.81–1.97 Å. In1+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with two equivalent InO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a faceface with one MnO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.10–2.34 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent InO6 pentagonal pyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two equivalent In1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn7+, one In1+, and one Si4+ atom.
DOI: 10.17188/1722135
title: Materials Data on Li2Mn3(BO3)3 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: 10.17188/1722136
title: Materials Data on TbOsO3 by Materials Project

description: TbOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Tb–O bond lengths are 2.80 Å. Os3+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Tb3+ and two equivalent Os3+ atoms to form a mixture of distorted edge, face, and corner-sharing OTb4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1722137
title: Materials Data on CuC2(NCl2)2 by Materials Project

description: CuCl4(CN)2 is Cubane-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1722138
title: Materials Data on Al(NCl)3 by Materials Project

description: Al(N2Cl)2Al(NCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Al(N2Cl)2 ribbon oriented in the (1, 0, 0) direction and one Al(NCl2)2 ribbon oriented in the (1, 0, 0) direction. In the Al(N2Cl)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to four N and two equivalent Cl1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Al–N bond length. Both Al–Cl bond lengths are 2.75 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. In the second N site, N is bonded in a single-bond geometry to one Al3+ atom. Cl1- is bonded in a distorted water-like geometry to one Al3+ and one N atom. In the Al(NCl2)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to two equivalent N and four Cl1- atoms. Both Al–N bond lengths are 1.93 Å. There are two shorter (2.20 Å) and two longer (2.75 Å) Al–Cl bond lengths. N is bonded in a 2-coordinate geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Al3+ and one N atom.
DOI: 10.17188/1722139
title: Materials Data on Ba6Y2Ga4O15 by Materials Project

description: Ba6Y2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.40 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is two shorter (1.88 Å) and two longer (1.89 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–34°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Ga3+ atom.
DOI: 10.17188/1722140
title: Materials Data on La10Mn9O30 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: 10.17188/1722141
title: Materials Data on Mn3Os by Materials Project

description: Mn3Os is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Os atoms to form distorted MnMn8Os4 cuboctahedra that share corners with four equivalent OsMn12 cuboctahedra, corners with fourteen MnMn8Os4 cuboctahedra, edges with six equivalent OsMn12 cuboctahedra, edges with twelve MnMn8Os4 cuboctahedra, faces with four equivalent OsMn12 cuboctahedra, and faces with sixteen MnMn8Os4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.64 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Mn–Os bond lengths. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Os atoms to form distorted MnMn8Os4 cuboctahedra that share corners with four equivalent OsMn12 cuboctahedra, corners with fourteen MnMn8Os4 cuboctahedra, edges with six equivalent OsMn12 cuboctahedra, edges with twelve equivalent MnMn8Os4 cuboctahedra, faces with four equivalent OsMn12 cuboctahedra, and faces with sixteen MnMn8Os4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Mn–Os bond lengths. Os is bonded to twelve Mn atoms to form OsMn12 cuboctahedra that share corners with six equivalent OsMn12 cuboctahedra, corners with twelve equivalent MnMn8Os4 cuboctahedra, edges with eighteen MnMn8Os4 cuboctahedra, faces with eight equivalent OsMn12 cuboctahedra, and faces with twelve MnMn8Os4 cuboctahedra.
DOI: 10.17188/1722142
title: Materials Data on ZnC2(Br2N3)2 by Materials Project

description: Zn(CN3Br)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, four CN3Br clusters, and two zinc molecules. In each CN3Br cluster, C4+ is bonded in a 1-coordinate geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.26–1.41 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Br2+ atom. The N–Br bond length is 1.97 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. Br2+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1722143
title: Materials Data on Ba3SnF6 by Materials Project

description: (BaF2)3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one BaF2 framework. In the BaF2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of Ba–F bond distances ranging from 2.61–2.70 Å. In the second Ba site, Ba is bonded to six F atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ba–F bond distances ranging from 2.54–2.71 Å. In the third Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are four shorter (2.63 Å) and two longer (2.67 Å) Ba–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ba atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Ba atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Ba atoms.
DOI: 10.17188/1722144
title: Materials Data on Li3V3P8O29 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: 10.17188/1722147
title: Materials Data on Na2CoO3 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: 10.17188/1722148
title: Materials Data on Y(BrO6)3 by Materials Project

description: YO11Br2(O2)2BrO3 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two hypobromous acid;dihydrate molecules; four oxygen molecules; and one YO11Br2 ribbon oriented in the (0, 1, 0) direction. In the YO11Br2 ribbon, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.11–2.61 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in an L-shaped geometry to one Y and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Y and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.80 Å. In the ninth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.80 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1722149
title: Materials Data on Hf3Co by Materials Project

description: Hf3Co is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Co atoms to form distorted HfHf8Co4 cuboctahedra that share corners with twelve equivalent HfHf8Co4 cuboctahedra, edges with eight equivalent HfHf8Co4 cuboctahedra, edges with eight equivalent CoHf12 cuboctahedra, faces with four equivalent CoHf12 cuboctahedra, and faces with ten equivalent HfHf8Co4 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.11 Å) Hf–Hf bond lengths. All Hf–Co bond lengths are 3.11 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Co atoms. All Hf–Co bond lengths are 2.81 Å. Co is bonded to twelve Hf atoms to form CoHf12 cuboctahedra that share corners with four equivalent CoHf12 cuboctahedra, edges with eight equivalent CoHf12 cuboctahedra, edges with sixteen equivalent HfHf8Co4 cuboctahedra, faces with four equivalent CoHf12 cuboctahedra, and faces with eight equivalent HfHf8Co4 cuboctahedra.
DOI: 10.17188/1722150
title: Materials Data on YGa2N3 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