cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753608
title: Materials Data on Zn3Si14H90(C15O2)2 by Materials Project

description: Zn3Si4H6(CO2)2(Si(CH3)3)8(Si(CH3)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two Zn3Si4H6(CO2)2 clusters. In each Zn3Si4H6(CO2)2 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Zn–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the second Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the third Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the fourth Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.71 Å. There are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Zn and one Si atom.
DOI: 10.17188/1753609
title: Materials Data on Sc5(SiN3)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: 10.17188/1753611
title: Materials Data on V7O3 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: 10.17188/1753612
title: Materials Data on CsLa by Materials Project

description: CsLa crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of two CsLa clusters. Cs is bonded in a distorted single-bond geometry to one La atom. The Cs–La bond length is 3.58 Å. La is bonded in a distorted single-bond geometry to one Cs atom.
DOI: 10.17188/1753613
title: Materials Data on Pr(Ni2B)6 by Materials Project

description: Pr(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Pr–B bond distances ranging from 3.04–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.00–2.10 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.11 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.13 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1753614
title: Materials Data on Ba(FeN)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1753615
title: Materials Data on Cs2PrCl5 by Materials Project

description: Cs2PrCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.79 Å. Pr3+ is bonded to seven Cl1- atoms to form distorted edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.79–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom.
DOI: 10.17188/1753616
title: Materials Data on TiMnAs by Materials Project

description: TiMnAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded to four As atoms to form a mixture of distorted corner and edge-sharing TiAs4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Ti–As bond lengths. Mn is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.65 Å) and four longer (2.75 Å) Mn–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Mn atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Mn atoms.
DOI: 10.17188/1753617
title: Materials Data on CuCl3O2 by Materials Project

description: (CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1753618
title: Materials Data on Mg(InSe2)2 by Materials Project

description: Mg(InSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form distorted MgSe4 trigonal pyramids that share corners with eight equivalent InSe4 tetrahedra. All Mg–Se bond lengths are 2.62 Å. In3+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent MgSe4 trigonal pyramids. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.
DOI: 10.17188/1753619
title: Materials Data on Rb2Mo3SO13 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: 10.17188/1753620
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.56 Å) and two longer (2.80 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to four Mg and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. Both Si–Si bond lengths are 2.56 Å.
DOI: 10.17188/1753621
title: Materials Data on K2AgF4 by Materials Project

description: K2AgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with two equivalent AgF6 octahedra, corners with six equivalent KF7 pentagonal bipyramids, edges with four equivalent AgF6 octahedra, edges with three equivalent KF7 pentagonal bipyramids, and faces with two equivalent KF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of K–F bond distances ranging from 2.64–2.93 Å. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with four equivalent KF7 pentagonal bipyramids, edges with two equivalent AgF6 octahedra, and edges with eight equivalent KF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.14–2.83 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1753622
title: Materials Data on Fe3Co5O16 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: 10.17188/1753623
title: Materials Data on LiMnOF2 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: 10.17188/1753624
title: Materials Data on Sm2Co17N2 by Materials Project

description: Sm2Co17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Co and two equivalent N atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.40 Å. Both Sm–N bond lengths are 2.49 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.71 Å. In the second Co site, Co is bonded to three equivalent Sm and nine Co atoms to form distorted CoSm3Co9 cuboctahedra that share corners with eleven CoSm3Co9 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, edges with four CoSm3Co9 cuboctahedra, faces with eight CoSm3Co9 cuboctahedra, and faces with two equivalent NSm2Co4 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded in a single-bond geometry to five Co and one N atom. There are a spread of Co–Co bond distances ranging from 2.41–2.51 Å. The Co–N bond length is 1.84 Å. In the fourth Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with eight CoSm3Co9 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, edges with three CoSm2Co10 cuboctahedra, edges with two equivalent NSm2Co4 octahedra, and faces with nine CoSm3Co9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.37 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a single-bond geometry to six Co and one N atom. There are one shorter (2.37 Å) and one longer (2.39 Å) Co–Co bond lengths. The Co–N bond length is 1.85 Å. In the sixth Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with fourteen CoSm3Co9 cuboctahedra, edges with two equivalent CoSm3Co9 cuboctahedra, faces with ten CoSm3Co9 cuboctahedra, and faces with four equivalent NSm2Co4 octahedra. In the seventh Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with eight CoSm3Co9 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, edges with four CoSm2Co10 cuboctahedra, faces with eight CoSm3Co9 cuboctahedra, and faces with two equivalent NSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. N is bonded to two equivalent Sm and four Co atoms to form NSm2Co4 octahedra that share corners with ten CoSm3Co9 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, edges with two equivalent CoSm2Co10 cuboctahedra, and faces with six CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.
DOI: 10.17188/1753627
title: Materials Data on CoOF 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: 10.17188/1753630
title: Materials Data on Li3ReN2 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: 10.17188/1753631
title: Materials Data on Li4Fe3OF8 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: 10.17188/1753632
title: Materials Data on LiFe(CO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1753633
title: Materials Data on Eu3Er by Materials Project

description: ErEu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Eu atoms to form ErEu12 cuboctahedra that share corners with six equivalent ErEu12 cuboctahedra, corners with twelve equivalent EuEu8Er4 cuboctahedra, edges with eighteen equivalent EuEu8Er4 cuboctahedra, faces with eight equivalent ErEu12 cuboctahedra, and faces with twelve equivalent EuEu8Er4 cuboctahedra. There are six shorter (3.77 Å) and six longer (3.83 Å) Er–Eu bond lengths. Eu is bonded to four equivalent Er and eight equivalent Eu atoms to form EuEu8Er4 cuboctahedra that share corners with four equivalent ErEu12 cuboctahedra, corners with fourteen equivalent EuEu8Er4 cuboctahedra, edges with six equivalent ErEu12 cuboctahedra, edges with twelve equivalent EuEu8Er4 cuboctahedra, faces with four equivalent ErEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Er4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.75–3.90 Å.
DOI: 10.17188/1753634
title: Materials Data on BeO 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: 10.17188/1753635
title: Materials Data on BaIBr by Materials Project

description: BaBrI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Br1- atoms. There are a spread of Ba–I bond distances ranging from 3.69–3.78 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.36 Å. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra.
DOI: 10.17188/1753636
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: 10.17188/1753639
title: Materials Data on BiTeIr by Materials Project

description: IrBiTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir is bonded to three equivalent Bi and three equivalent Te atoms to form IrBi3Te3 octahedra that share corners with twelve equivalent IrBi3Te3 octahedra, corners with three equivalent BiTeIr3 trigonal pyramids, and corners with three equivalent TeBiIr3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ir–Bi bond lengths are 2.77 Å. All Ir–Te bond lengths are 2.70 Å. Bi is bonded to three equivalent Ir and one Te atom to form distorted BiTeIr3 trigonal pyramids that share corners with three equivalent IrBi3Te3 octahedra, corners with six equivalent BiTeIr3 trigonal pyramids, and corners with nine equivalent TeBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 2.95 Å. Te is bonded to three equivalent Ir and one Bi atom to form distorted TeBiIr3 trigonal pyramids that share corners with three equivalent IrBi3Te3 octahedra, corners with six equivalent TeBiIr3 trigonal pyramids, and corners with nine equivalent BiTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1753640
title: Materials Data on Cs2NaAsF6 by Materials Project

description: Cs2NaAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.20 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.43 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one As3+ atom.
DOI: 10.17188/1753641
title: Materials Data on Sr3Ta by Materials Project

description: Sr3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with twelve equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra. There are four shorter (3.79 Å) and four longer (3.82 Å) Sr–Sr bond lengths. All Sr–Ta bond lengths are 3.79 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with four equivalent SrSr8Ta4 cuboctahedra, corners with eight equivalent TaSr12 cuboctahedra, edges with twenty-four SrSr8Ta4 cuboctahedra, faces with six equivalent TaSr12 cuboctahedra, and faces with twelve SrSr8Ta4 cuboctahedra. All Sr–Ta bond lengths are 3.82 Å. Ta is bonded to twelve Sr atoms to form TaSr12 cuboctahedra that share corners with four equivalent TaSr12 cuboctahedra, corners with eight equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra.
DOI: 10.17188/1753642
title: Materials Data on Tl3Cl by Materials Project

description: (Tl)6Cl2 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrochloric acid molecule and three thallium molecules.
DOI: 10.17188/1753643
title: Materials Data on SmGa6 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