cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722107
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1722108
title: Materials Data on Al3Cd by Materials Project

description: CdAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Al atoms to form CdAl12 cuboctahedra that share corners with twelve equivalent CdAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Cd4 cuboctahedra, faces with six equivalent CdAl12 cuboctahedra, and faces with twelve equivalent AlAl8Cd4 cuboctahedra. All Cd–Al bond lengths are 2.97 Å. Al is bonded to four equivalent Cd and eight equivalent Al atoms to form AlAl8Cd4 cuboctahedra that share corners with twelve equivalent AlAl8Cd4 cuboctahedra, edges with eight equivalent CdAl12 cuboctahedra, edges with sixteen equivalent AlAl8Cd4 cuboctahedra, faces with four equivalent CdAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Cd4 cuboctahedra. All Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1722109
title: Materials Data on H3O2 by Materials Project

description: H3O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water water molecules. there are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one H atom. In the second O site, O is bonded in a distorted water-like geometry to three H atoms.
DOI: 10.17188/1722110
title: Materials Data on Ca6Si6O19 by Materials Project

description: Ca6Si6O19 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.30 Å) and four longer (2.42 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.37 Å) and four longer (2.42 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom.
DOI: 10.17188/1722111
title: Materials Data on CaYPd2 by Materials Project

description: CaYPd2 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 Pd atoms. All Ca–Pd bond lengths are 3.05 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Y–Pd bond lengths are 3.05 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Y atoms.
DOI: 10.17188/1722113
title: Materials Data on LaZnO3 by Materials Project

description: LaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All La–O bond lengths are 2.78 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.96 Å. O is bonded in a distorted linear geometry to four equivalent La and two equivalent Zn atoms.
DOI: 10.17188/1722114
title: Materials Data on AlSi9Ni16 by Materials Project

description: Ni16AlSi9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.06+ sites. In the first Ni+2.06+ site, Ni+2.06+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.55 Å. In the second Ni+2.06+ site, Ni+2.06+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.55 Å. In the third Ni+2.06+ site, Ni+2.06+ is bonded in a distorted rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.37 Å) and two longer (2.42 Å) Ni–Si bond lengths. In the fourth Ni+2.06+ site, Ni+2.06+ is bonded in a 2-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.68 Å. In the fifth Ni+2.06+ site, Ni+2.06+ is bonded to four Si4- atoms to form distorted NiSi4 tetrahedra that share a cornercorner with one SiSiNi11 cuboctahedra and an edgeedge with one NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.30–2.43 Å. In the sixth Ni+2.06+ site, Ni+2.06+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.49 Å. In the seventh Ni+2.06+ site, Ni+2.06+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.63 Å. In the eighth Ni+2.06+ site, Ni+2.06+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.59 Å. In the ninth Ni+2.06+ site, Ni+2.06+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.82 Å. In the tenth Ni+2.06+ site, Ni+2.06+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.57 Å. In the eleventh Ni+2.06+ site, Ni+2.06+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.61 Å. Al3+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. Both Al–Si bond lengths are 2.83 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Ni+2.06+ and one Al3+ atom. In the second Si4- site, Si4- is bonded to eleven Ni+2.06+ and one Si4- atom to form distorted SiSiNi11 cuboctahedra that share a cornercorner with one NiSi4 tetrahedra, an edgeedge with one SiSiNi11 cuboctahedra, and a faceface with one SiSiNi11 cuboctahedra. The Si–Si bond length is 2.59 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Ni+2.06+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ni+2.06+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to nine Ni+2.06+ atoms.
DOI: 10.17188/1722115
title: Materials Data on MnGa2Ni9 by Materials Project

description: MnNi9Ga2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Ni atoms to form MnNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with twelve NiMn4Ni8 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.53 Å) Mn–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Mn and eight equivalent Ni atoms to form NiMn4Ni8 cuboctahedra that share corners with twelve NiMn4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiMn2Ga2Ni8 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiMn4Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiMn2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to two equivalent Mn, eight Ni, and two equivalent Ga atoms to form distorted NiMn2Ga2Ni8 cuboctahedra that share corners with twelve NiMn2Ga2Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiMn4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiMn2Ga2Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiMn4Ni8 cuboctahedra, a faceface with one MnNi12 cuboctahedra, faces with five equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.
DOI: 10.17188/1722116
title: Materials Data on K2Mo3SO17 by Materials Project

description: K2Mo3SO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the second K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one S atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one Mo atom.
DOI: 10.17188/1722117
title: Materials Data on HfTiRh2 by Materials Project

description: HfTiRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTiRh2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.31 Å. Ti is bonded in a linear geometry to two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.30 Å. Rh is bonded in a linear geometry to one Hf and one Ti atom.
DOI: 10.17188/1722118
title: Materials Data on PrO3 by Materials Project

description: PrO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.48 Å) and six longer (2.54 Å) Pr–O bond lengths. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.
DOI: 10.17188/1722119
title: Materials Data on K2SmBr5 by Materials Project

description: K2SmBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.59 Å. Sm3+ is bonded to seven Br1- atoms to form distorted edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.92–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sm3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sm3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Sm3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Sm trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Sm3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Sm trigonal bipyramids.
DOI: 10.17188/1722120
title: Materials Data on MnCrSeS by Materials Project

description: CrMnSeS is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six equivalent MnSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Cr–Se bond lengths are 2.65 Å. All Cr–S bond lengths are 2.50 Å. Mn2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form MnSe3S3 octahedra that share corners with six equivalent CrSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Mn–Se bond lengths are 2.76 Å. All Mn–S bond lengths are 2.50 Å. Se2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SeMn3Cr3 octahedra that share corners with six equivalent SMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. S2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SMn3Cr3 octahedra that share corners with six equivalent SeMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°.
DOI: 10.17188/1722121
title: Materials Data on K3Rh by Materials Project

description: K3Rh crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two K3Rh sheets oriented in the (1, 0, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.10 Å. In the second K site, K is bonded in a water-like geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.20 Å. Rh is bonded to six K atoms to form a mixture of edge and corner-sharing RhK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1722122
title: Materials Data on CrO2 by Materials Project

description: CrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1722123
title: Materials Data on TmAl3Ni2 by Materials Project

description: TmNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tm–Ni bond lengths are 3.09 Å. There are six shorter (3.16 Å) and six longer (3.26 Å) Tm–Al bond lengths. Ni is bonded in a 9-coordinate geometry to three Tm and six Al atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tm and four equivalent Ni atoms.
DOI: 10.17188/1722124
title: Materials Data on Sr2FeCO3F5 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: 10.17188/1722125
title: Materials Data on CaSn(GeO3)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