cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696485
title: Materials Data on Sc2Nb3Si4 by Materials Project

description: Sc2Nb3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent NbSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent NbSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with three equivalent NbSi6 pentagonal pyramids, faces with two equivalent NbSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and faces with three equivalent NbSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sc–Si bond distances ranging from 2.75–2.99 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Si4- atoms to form distorted NbSi6 pentagonal pyramids that share corners with three equivalent NbSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent NbSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with three equivalent NbSi6 pentagonal pyramids, faces with two equivalent NbSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and a faceface with one NbSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–Si bond distances ranging from 2.58–2.73 Å. In the second Nb4+ site, Nb4+ is bonded to six Si4- atoms to form NbSi6 octahedra that share corners with four equivalent NbSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent NbSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent NbSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–Si bond distances ranging from 2.65–2.79 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc2+, four Nb4+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc2+, four Nb4+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc2+, six Nb4+, and one Si4- atom.
DOI: 10.17188/1696486
title: Materials Data on K3SbI6 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: 10.17188/1696487
title: Materials Data on RbDyBeF6 by Materials Project

description: RbBeDyF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.29 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.54–1.58 Å. Dy3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Dy–F bond distances ranging from 2.27–2.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Dy3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Be2+, and one Dy3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Dy3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Be2+, and one Dy3+ atom.
DOI: 10.17188/1696488
title: Materials Data on NaCaAlPHO5F2 by Materials Project

description: NaCaAlPHO5F2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one O2- and four equivalent F1- atoms. The Na–O bond length is 2.39 Å. There are two shorter (2.35 Å) and two longer (2.51 Å) Na–F bond lengths. Ca2+ is bonded to four O2- and two equivalent F1- atoms to form CaO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.35 Å) and two longer (2.40 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.31 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaO4F2 octahedra, corners with two equivalent AlO4F2 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.87 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. All P–O bond lengths are 1.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Al3+, and one H1+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom.
DOI: 10.17188/1696489
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: 10.17188/1696490
title: Materials Data on CaMn(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
DOI: 10.17188/1696491
title: Materials Data on Pr2Cl3O16 by Materials Project

description: Pr2O16Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.29–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pr and one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Pr and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1696492
title: Materials Data on CsRb2AsBr6 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: 10.17188/1696493
title: Materials Data on ErRe2SiC by Materials Project

description: ErRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.03 Å) and two longer (3.12 Å) Er–Si bond lengths. All Er–C bond lengths are 2.72 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.48 Å) and two longer (2.49 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Re atoms. C is bonded to four equivalent Er and two equivalent Re atoms to form a mixture of corner and edge-sharing CEr4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1696494
title: Materials Data on LiIO by Materials Project

description: LiIO crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent O and four equivalent I atoms. Both Li–O bond lengths are 1.76 Å. All Li–I bond lengths are 2.89 Å. O is bonded in a linear geometry to two equivalent Li atoms. I is bonded in a square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1696495
title: Materials Data on TaTl3(SeS)2 by Materials Project

description: TaTl3(SeS)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of two TaTl3(SeS)2 frameworks. Ta5+ is bonded in a tetrahedral geometry to two equivalent Se2- and two equivalent S2- atoms. Both Ta–Se bond lengths are 2.44 Å. Both Ta–S bond lengths are 2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.26 Å. Both Tl–S bond lengths are 3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.28 Å. Both Tl–S bond lengths are 3.23 Å. Se2- is bonded in a 1-coordinate geometry to one Ta5+ and three Tl1+ atoms. S2- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms.
DOI: 10.17188/1696496
title: Materials Data on Pr3CoBr3 by Materials Project

description: Pr3CoBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Co and four equivalent Br atoms to form a mixture of edge and corner-sharing PrCo2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. Both Pr–Co bond lengths are 2.79 Å. There are two shorter (3.11 Å) and two longer (3.24 Å) Pr–Br bond lengths. Co is bonded to six equivalent Pr atoms to form edge-sharing CoPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1696497
title: Materials Data on Na3Mn2P2(CO7)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: 10.17188/1696498
title: Materials Data on Sr4LaMn5O13 by Materials Project

description: Sr4LaMn5O13 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight MnO5 square pyramids. There are a spread of La–O bond distances ranging from 2.61–2.99 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four MnO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one La3+, and two Mn3+ atoms.
DOI: 10.17188/1696499
title: Materials Data on LiVP3HO10 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: 10.17188/1696500
title: Materials Data on Na2V13O22 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: 10.17188/1696502
title: Materials Data on Sr2CoReO6 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: 10.17188/1696503
title: Materials Data on Rb2HgSbF6 by Materials Project

description: Rb2HgSbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent SbF6 octahedra. All Rb–F bond lengths are 3.47 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.79 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.10 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1696505
title: Materials Data on AgC2S2N3 by Materials Project

description: AgC2N3S2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.44–2.97 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.67- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.67- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ and two equivalent N+1.67- atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) N–N bond lengths. In the second N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ and two equivalent N+1.67- atoms. There are one shorter (3.10 Å) and one longer (3.20 Å) N–N bond lengths. In the third N+1.67- site, N+1.67- is bonded in a 6-coordinate geometry to four N+1.67- and two equivalent S2- atoms. There are one shorter (3.49 Å) and one longer (3.54 Å) N–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+, one C4+, and two equivalent N+1.67- atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1696506
title: Materials Data on Rb2ScInI6 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: 10.17188/1696507
title: Materials Data on Y3Ga2 by Materials Project

description: Y3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.92–3.71 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to five Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.99–3.56 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.98–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Y atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Y atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Y and one Ga atom. The Ga–Ga bond length is 2.80 Å.
DOI: 10.17188/1696508
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form distorted LiSb4S2 octahedra that share corners with six equivalent LiSb4S2 octahedra, corners with twenty-four LiSb2S2 tetrahedra, edges with four equivalent LiSb4S2 octahedra, and faces with eight LiSb2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–Sb bond distances ranging from 3.03–3.06 Å. Both Li–S bond lengths are 3.21 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. Both Li–S bond lengths are 2.55 Å. Sb3- is bonded to twelve Li1+ atoms to form a mixture of face and corner-sharing SbLi12 cuboctahedra. S2- is bonded in a body-centered cubic geometry to ten Li1+ atoms.
DOI: 10.17188/1696511
title: Materials Data on Ba2YGaSe5 by Materials Project

description: Ba2YGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.65 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with two equivalent YSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Y–Se bond distances ranging from 2.83–3.06 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent YSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Y3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Y3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.
DOI: 10.17188/1696512
title: Materials Data on Ba2AlCr2F11 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: 10.17188/1696514
title: Materials Data on Ba5Li2(WO5)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: 10.17188/1696516
title: Materials Data on CuGeN2 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