cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699938
title: Materials Data on PrTl2InSe4 by Materials Project

description: Tl2InPrSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Pr3+ is bonded to four equivalent Se2- atoms to form distorted PrSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Pr–Se bond lengths are 2.91 Å. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.39 Å) and four longer (3.59 Å) Tl–Se bond lengths. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent PrSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a 2-coordinate geometry to one Pr3+, four equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1699939
title: Materials Data on SrCa7Ti2Mn6O23 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: 10.17188/1699940
title: Materials Data on MgPb2 by Materials Project

description: MgPb2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.05–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five equivalent Mg atoms. In the second Pb site, Pb is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing PbMg4 tetrahedra.
DOI: 10.17188/1699941
title: Materials Data on Li4Mn3Cr2Sb3O16 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: 10.17188/1699943
title: Materials Data on MnCoSn4 by Materials Project

description: MnCoSn4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Mn is bonded in a distorted q6 geometry to two equivalent Co and eight equivalent Sn atoms. Both Mn–Co bond lengths are 2.71 Å. All Mn–Sn bond lengths are 2.80 Å. Co is bonded in a distorted q6 geometry to two equivalent Mn and eight equivalent Sn atoms. All Co–Sn bond lengths are 2.80 Å. Sn is bonded in a 2-coordinate geometry to two equivalent Mn and two equivalent Co atoms.
DOI: 10.17188/1699944
title: Materials Data on NaLuSiO4 by Materials Project

description: NaLuSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom.
DOI: 10.17188/1699945
title: Materials Data on Ba2LuB2ClO6 by Materials Project

description: Ba2LuB2O6Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. There are one shorter (3.52 Å) and one longer (3.58 Å) Ba–Cl bond lengths. Lu3+ is bonded to seven O2- atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.21–2.39 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Lu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Lu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Lu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Lu3+, and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1699946
title: Materials Data on Pm2MgS4 by Materials Project

description: MgPm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.63 Å) and four longer (3.21 Å) Mg–S bond lengths. Pm3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Pm–S bond distances ranging from 2.76–3.19 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Pm3+ atoms.
DOI: 10.17188/1699947
title: Materials Data on Hg2SBr4N2O3 by Materials Project

description: (HgBr2)2N2SO3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four ammonia molecules, four mercuric bromide molecules, and two sulfur trioxide molecules.
DOI: 10.17188/1699948
title: Materials Data on BaCaIn2 by Materials Project

description: BaCaIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaCaIn2 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent In atoms. Both Ba–In bond lengths are 3.36 Å. Ca is bonded in a linear geometry to two equivalent In atoms. Both Ca–In bond lengths are 3.19 Å. In is bonded in a linear geometry to one Ba and one Ca atom.
DOI: 10.17188/1699949
title: Materials Data on BaSr3Zr4O12 by Materials Project

description: BaSr3Zr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.39 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.96 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Zr–O bond distances ranging from 2.11–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and two Zr4+ atoms.
DOI: 10.17188/1699950
title: Materials Data on Li10Mn(SiO5)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: 10.17188/1699951
title: Materials Data on Sr3LaTa3O12 by Materials Project

description: Sr3LaTa3O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.90 Å) La–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.90 Å) and three longer (2.13 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.92 Å) and three longer (2.10 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two equivalent La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one La3+, and one Ta5+ atom.
DOI: 10.17188/1699952
title: Materials Data on LiFeF4 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: 10.17188/1699953
title: Materials Data on Bi2H24C6(NCl3)3 by Materials Project

description: ((CH3)2NH2)3Bi2Cl9 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve dimethylazanium molecules and two Bi2Cl9 ribbons oriented in the (1, 0, 0) direction. In each Bi2Cl9 ribbon, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Cl bond distances ranging from 2.60–2.96 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Cl bond distances ranging from 2.63–2.88 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two Bi3+ atoms.
DOI: 10.17188/1699954
title: Materials Data on MgCo2Si by Materials Project

description: MgCo2Si is Zincblende, Sphalerite structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two magnesium molecules and two Co2Si clusters. In each Co2Si cluster, Co1+ is bonded in a single-bond geometry to one Si4- atom. The Co–Si bond length is 2.10 Å. Si4- is bonded in a linear geometry to two equivalent Co1+ atoms.
DOI: 10.17188/1699956
title: Materials Data on MgCdS2 by Materials Project

description: CdMgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, and edges with eight equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–S bond lengths are 2.69 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with four equivalent CdS6 octahedra, and edges with eight equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Mg2+ and four equivalent Cd2+ atoms to form SMg2Cd4 octahedra that share corners with six equivalent SMg2Cd4 octahedra and edges with twelve SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699957
title: Materials Data on BiSb3(PO4)6 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: 10.17188/1699958
title: Materials Data on LiVPO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699959
title: Materials Data on Cs2ZnI4 by Materials Project

description: Cs2ZnI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.41 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.45 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Cs–I bond distances ranging from 4.03–4.24 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one Zn2+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the twelfth I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Zn2+ atom.
DOI: 10.17188/1699960
title: Materials Data on Sr2GdMnCrO7 by Materials Project

description: GdSr2MnCrO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, faces with four equivalent GdO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.54–2.73 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent CrO6 octahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Cr–O bond distances ranging from 1.94–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.88–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded to five Sr2+ and one Cr5+ atom to form distorted OSr5Cr octahedra that share corners with four equivalent OSr5Cr octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+, one Cr5+, and one Mn2+ atom.
DOI: 10.17188/1699961
title: Materials Data on Cs2PoI6 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