cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732640
title: Materials Data on CaH24(IN4)2 by Materials Project

description: Ca(NH3)8(I)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and four Ca(NH3)8 clusters. In each Ca(NH3)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.57–2.73 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1732641
title: Materials Data on Hf5Al3C by Materials Project

description: Hf5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Hf–Al bond distances ranging from 2.85–3.20 Å. Both Hf–C bond lengths are 2.32 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.84 Å. All Hf–Al bond lengths are 2.86 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms. C is bonded to six equivalent Hf atoms to form face-sharing CHf6 octahedra.
DOI: 10.17188/1732642
title: Materials Data on Pr3HfSb5 by Materials Project

description: Pr3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.41 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.96 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbPr5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.19 Å.
DOI: 10.17188/1732643
title: Materials Data on Li3VSi2O7 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: 10.17188/1732644
title: Materials Data on Ba8Ge43Pd3 by Materials Project

description: Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms.
DOI: 10.17188/1732645
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce4+ is bonded in a 5-coordinate geometry to eleven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.89–3.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six equivalent Ce4+ and eight Se2- atoms. There are two shorter (2.89 Å) and six longer (3.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to five equivalent Ce4+ and six equivalent Se2- atoms to form a mixture of face and corner-sharing SeCe5Se6 trigonal bipyramids.
DOI: 10.17188/1732648
title: Materials Data on AgSbO12 by Materials Project

description: AgSbO12 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ag is bonded in a distorted cuboctahedral geometry to twelve equivalent O atoms. All Ag–O bond lengths are 2.42 Å. Sb is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Sb–O bond lengths are 2.64 Å. O is bonded in a 6-coordinate geometry to one Ag, one Sb, and four equivalent O atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) O–O bond length.
DOI: 10.17188/1732649
title: Materials Data on AlTlSi3O8 by Materials Project

description: TlAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.98–3.37 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tl1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tl1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl1+ and two Si4+ atoms.
DOI: 10.17188/1732650
title: Materials Data on ZnO 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: 10.17188/1732651
title: Materials Data on SrGa4Au3 by Materials Project

description: SrAu3Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ga atoms. All Sr–Au bond lengths are 3.43 Å. All Sr–Ga bond lengths are 3.62 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr, one Au, and four equivalent Ga atoms. The Au–Au bond length is 2.79 Å. All Au–Ga bond lengths are 2.66 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Au–Ga bond lengths are 2.69 Å. Ga is bonded to two equivalent Sr and four Au atoms to form a mixture of corner, edge, and face-sharing GaSr2Au4 tetrahedra.
DOI: 10.17188/1732652
title: Materials Data on VCrO3 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: 10.17188/1732653
title: Materials Data on CrPPd by Materials Project

description: CrPdP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 11-coordinate geometry to six equivalent Pd and five P atoms. There are two shorter (2.81 Å) and four longer (2.87 Å) Cr–Pd bond lengths. There are one shorter (2.53 Å) and four longer (2.67 Å) Cr–P bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Cr and four P atoms. There are two shorter (2.37 Å) and two longer (2.50 Å) Pd–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Cr and six equivalent Pd atoms.
DOI: 10.5281/zenodo.4492935
title: Renaissance Benchmark Results for OpenJDK, HotSpot and GraalVM

description: The Renaissance Benchmark Suite is an open source collaborative benchmark project where the community can propose and improve benchmark workloads. This archive contains a collection of benchmark results collected on multiple JVM implementations.<br> <br> The measurements in this archive were collected using OpenJDK 1.8.0-252, OpenJDK 11.0.7, HotSpot 1.8.0-251, HotSpot 11.0.7, and GraalVM 20.1.0.
DOI: 10.17188/1732654
title: Materials Data on YbPrS3 by Materials Project

description: YbPrS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.68 Å) and four longer (2.88 Å) Yb–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Pr3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent Pr3+ atoms to form corner-sharing SYb2Pr2 tetrahedra.
DOI: 10.5281/zenodo.4492934
title: Renaissance Benchmark Results for OpenJDK, HotSpot and GraalVM

description: The Renaissance Benchmark Suite is an open source collaborative benchmark project where the community can propose and improve benchmark workloads. This archive contains a collection of benchmark results collected on multiple JVM implementations.<br> <br> The measurements in this archive were collected using OpenJDK 1.8.0-252, OpenJDK 11.0.7, HotSpot 1.8.0-251, HotSpot 11.0.7, and GraalVM 20.1.0.
DOI: 10.17188/1732655
title: Materials Data on V3OF7 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: 10.17188/1732656
title: Materials Data on LiFePO4 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: 10.17188/1732657
title: Materials Data on YbBiRh2 by Materials Project

description: YbRh2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Bi atoms. All Yb–Rh bond lengths are 2.89 Å. All Yb–Bi bond lengths are 3.34 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Bi atoms. All Rh–Bi bond lengths are 2.89 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Yb and eight equivalent Rh atoms.
DOI: 10.17188/1732658
title: Materials Data on W(BrO)2 by Materials Project

description: WO2Br2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Br2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing WBr2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–1.95 Å. Both W–Br bond lengths are 2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1732659
title: Materials Data on Sm2Mn2Al2Fe13C by Materials Project

description: Sm2Mn2Fe13Al2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to ten Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. The Sm–Al bond length is 3.07 Å. The Sm–C bond length is 2.55 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to eight Fe and two equivalent Al atoms. There are a spread of Mn–Fe bond distances ranging from 2.41–2.44 Å. Both Mn–Al bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to eight Fe and two equivalent Al atoms. There are four shorter (2.43 Å) and four longer (2.46 Å) Mn–Fe bond lengths. Both Mn–Al bond lengths are 2.60 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Mn, five Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded to three equivalent Sm, one Mn, seven Fe, and one Al atom to form distorted FeSm3MnAlFe7 cuboctahedra that share corners with four equivalent FeSm3MnAlFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, an edgeedge with one FeSm3MnAlFe7 cuboctahedra, a faceface with one FeSm3MnAlFe7 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. The Fe–Al bond length is 2.58 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, two Mn, six Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. The Fe–Al bond length is 2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Mn, five Fe, two equivalent Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Fe–Al bond lengths. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Al atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.72 Å) and one longer (2.73 Å) Fe–Al bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two Mn, six Fe, and two equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Fe–Al bond lengths. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. Both Fe–Al bond lengths are 2.59 Å. Al is bonded in a 4-coordinate geometry to one Sm, two Mn, ten Fe, and one Al atom. The Al–Al bond length is 2.56 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with four equivalent FeSm3MnAlFe7 cuboctahedra and faces with two equivalent FeSm3MnAlFe7 cuboctahedra.
DOI: 10.17188/1732660
title: Materials Data on K2TlSbCl6 by Materials Project

description: (K)2TlSbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlSbCl6 framework. In the TlSbCl6 framework, Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.66 Å. Cl1- is bonded in a linear geometry to one Tl1+ and one Sb3+ atom.
DOI: 10.17188/1732661
title: Materials Data on La4SiI5 by Materials Project

description: La4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to one Si4- and five I1- atoms to form a mixture of edge and corner-sharing LaSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Si bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.53 Å. In the second La+2.25+ site, La+2.25+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both La–Si bond lengths are 2.97 Å. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. Si4- is bonded to six La+2.25+ atoms to form edge-sharing SiLa6 octahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.25+ atoms. In the third I1- site, I1- is bonded in a square co-planar geometry to four equivalent La+2.25+ atoms.
DOI: 10.17188/1732662
title: Materials Data on CaEuGa2 by Materials Project

description: CaEuGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Eu–Ga bond lengths are 3.22 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Eu atoms.
DOI: 10.17188/1732663
title: Materials Data on BeGe3 by Materials Project

description: BeGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to twelve equivalent Ge atoms to form BeGe12 cuboctahedra that share corners with twelve equivalent BeGe12 cuboctahedra, edges with twenty-four equivalent GeBe4Ge8 cuboctahedra, faces with six equivalent BeGe12 cuboctahedra, and faces with twelve equivalent GeBe4Ge8 cuboctahedra. All Be–Ge bond lengths are 2.89 Å. Ge is bonded to four equivalent Be and eight equivalent Ge atoms to form distorted GeBe4Ge8 cuboctahedra that share corners with twelve equivalent GeBe4Ge8 cuboctahedra, edges with eight equivalent BeGe12 cuboctahedra, edges with sixteen equivalent GeBe4Ge8 cuboctahedra, faces with four equivalent BeGe12 cuboctahedra, and faces with fourteen equivalent GeBe4Ge8 cuboctahedra. All Ge–Ge bond lengths are 2.89 Å.
DOI: 10.17188/1732664
title: Materials Data on MgO 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