cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748198
title: Materials Data on LiB2O3 by Materials Project

description: LiB2O3 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Li–O bond length. There are two inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.45 Å) B–O bond length. In the second B site, B is bonded in a linear geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) B–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one B atom.
DOI: 10.17188/1748199
title: Materials Data on LiSm(WO4)2 by Materials Project

description: LiSm(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.49 Å) Li–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Sm–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sm3+, and one W6+ atom.
DOI: 10.17188/1748200
title: Materials Data on Ho2Pa2O5 by Materials Project

description: Pa2Ho2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pa–O bond lengths are 2.85 Å. In the second Pa site, Pa is bonded to twelve O atoms to form PaO12 cuboctahedra that share corners with four equivalent PaO12 cuboctahedra, faces with four equivalent PaO12 cuboctahedra, and faces with eight equivalent HoO5 square pyramids. There are eight shorter (2.90 Å) and four longer (3.08 Å) Pa–O bond lengths. Ho is bonded to five O atoms to form HoO5 square pyramids that share corners with five equivalent HoO5 square pyramids and faces with four equivalent PaO12 cuboctahedra. There are one shorter (2.08 Å) and four longer (2.18 Å) Ho–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Pa and two equivalent Ho atoms to form a mixture of distorted corner, edge, and face-sharing OHo2Pa4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to four equivalent Pa and two equivalent Ho atoms.
DOI: 10.17188/1748201
title: Materials Data on V2O5 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: 10.17188/1748202
title: Materials Data on HfZrRu2 by Materials Project

description: HfZrRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.83 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.83 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zr atoms.
DOI: 10.17188/1748203
title: Materials Data on Te4Mo2Ru by Materials Project

description: Mo2RuTe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.87 Å. In the second Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.87 Å. In the third Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.88 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.67–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.83 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo3+ and two Ru2+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo3+ and one Ru2+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo3+ and two Ru2+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo3+ atoms.
DOI: 10.17188/1748204
title: Materials Data on La3Cu2S7 by Materials Project

description: La3Cu2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Cu–S bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu+2.50+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Cu+2.50+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Cu+2.50+ atom.
DOI: 10.17188/1748205
title: Materials Data on Mn11Al4V by Materials Project

description: VMn11Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight Mn atoms. All V–Mn bond lengths are 2.49 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four Al atoms. All Mn–Mn bond lengths are 2.47 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four Al atoms. All Mn–Mn bond lengths are 2.49 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Al atoms. The Mn–Mn bond length is 2.50 Å. There are three shorter (2.48 Å) and one longer (2.53 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. In the sixth Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six Al atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Mn–Al bond lengths. In the seventh Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.87 Å. In the eighth Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.
DOI: 10.17188/1748208
title: Materials Data on V3O5F 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: 10.17188/1748209
title: Materials Data on K3GaCl6 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: 10.17188/1748210
title: Materials Data on BaTl2Pb by Materials Project

description: BaTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaTl2Pb ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Tl atoms. Both Ba–Tl bond lengths are 4.16 Å. Tl is bonded in a linear geometry to one Ba and one Pb atom. The Tl–Pb bond length is 3.13 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1748211
title: Materials Data on LaErAl4 by Materials Project

description: ErLaAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All Er–La bond lengths are 3.46 Å. All Er–Al bond lengths are 3.31 Å. La is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Al atoms. All La–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Er, three equivalent La, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlLa3Er3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1748212
title: Materials Data on KMgAs(H6O5)2 by Materials Project

description: KMgAs(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 2.96 Å. There are a spread of K–O bond distances ranging from 2.87–3.03 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.15 Å) Mg–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one As5+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one As5+, and two equivalent H1+ atoms.
DOI: 10.17188/1748213
title: Materials Data on TiCo5O12 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: 10.17188/1748214
title: Materials Data on Li2Mn3P4(HO4)4 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: 10.17188/1748215
title: Materials Data on CaMgS2 by Materials Project

description: CaMgS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MgS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–S bond lengths are 2.82 Å. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.66 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Mg2+ atoms to form a mixture of corner and edge-sharing SCa3Mg3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748216
title: Materials Data on CrN4Cl(O2F)2 by Materials Project

description: Cr(NF)2N2ClO4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ClO4 clusters, and four Cr(NF)2 clusters. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each Cr(NF)2 cluster, Cr3+ is bonded in a distorted see-saw-like geometry to two equivalent N2+ and two equivalent F1- atoms. Both Cr–N bond lengths are 1.91 Å. Both Cr–F bond lengths are 1.79 Å. N2+ is bonded in a single-bond geometry to one Cr3+ atom. F1- is bonded in a single-bond geometry to one Cr3+ atom.
DOI: 10.17188/1748217
title: Materials Data on NiP6(N2O11)2 by Materials Project

description: NiP6(N2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP6(N2O11)2 clusters. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.46–1.70 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.73 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. In the second N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1748218
title: Materials Data on Ce3SiI3 by Materials Project

description: Ce3SiI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ce is bonded to two equivalent Si and four equivalent I atoms to form a mixture of corner and edge-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both Ce–Si bond lengths are 2.91 Å. There are two shorter (3.23 Å) and two longer (3.31 Å) Ce–I bond lengths. Si is bonded to six equivalent Ce atoms to form edge-sharing SiCe6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent Ce atoms.
DOI: 10.17188/1748219
title: Materials Data on Mn2NbV3(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: 10.17188/1748220
title: Materials Data on Cu3PdN by Materials Project

description: Cu3PdN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Cu atoms to form PdCu12 cuboctahedra that share corners with twelve equivalent PdCu12 cuboctahedra, faces with six equivalent PdCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. All Pd–Cu bond lengths are 2.74 Å. Cu is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. Both Cu–N bond lengths are 1.94 Å. N is bonded to six equivalent Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with eight equivalent PdCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748221
title: Materials Data on Ta3MnS6 by Materials Project

description: Ta3MnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent MnS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent MnS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Mn–S bond lengths are 2.35 Å. S2- is bonded to three Ta+3.33+ and one Mn2+ atom to form a mixture of distorted edge, face, and corner-sharing STa3Mn trigonal pyramids.
DOI: 10.17188/1748222
title: Materials Data on Li6Cr9(PO4)8 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: 10.17188/1748223
title: Materials Data on Co(PO3)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