cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717960
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is beta Polonium-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1717961
title: Materials Data on Li2V2(PO4)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: 10.17188/1717962
title: Materials Data on Zr2CoMo3 by Materials Project

description: Zr2Mo3Co is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Co atoms. There are three shorter (3.09 Å) and six longer (3.11 Å) Zr–Mo bond lengths. All Zr–Co bond lengths are 3.08 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Co atoms to form MoZr6Co2Mo4 cuboctahedra that share corners with four equivalent CoZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Co2Mo4 cuboctahedra, edges with six equivalent MoZr6Co2Mo4 cuboctahedra, faces with six equivalent CoZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Co2Mo4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.65 Å) Mo–Mo bond lengths. Both Mo–Co bond lengths are 2.67 Å. Co is bonded to six equivalent Zr and six equivalent Mo atoms to form CoZr6Mo6 cuboctahedra that share corners with twelve equivalent MoZr6Co2Mo4 cuboctahedra, edges with six equivalent CoZr6Mo6 cuboctahedra, faces with two equivalent CoZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Co2Mo4 cuboctahedra.
DOI: 10.17188/1717963
title: Materials Data on Yb5Pd2 by Materials Project

description: Yb5Pd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.88–3.50 Å. In the second Yb site, Yb is bonded to four equivalent Pd atoms to form distorted edge-sharing YbPd4 tetrahedra. There are two shorter (3.00 Å) and two longer (3.01 Å) Yb–Pd bond lengths. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.92–3.15 Å. Pd is bonded in a 7-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1717964
title: Materials Data on K2HgAsCl6 by Materials Project

description: K2HgAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.78 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.82 Å. As2+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1717965
title: Materials Data on DyMg2Sc by Materials Project

description: Mg2DySc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sc atoms. All Mg–Dy bond lengths are 3.20 Å. All Mg–Sc bond lengths are 3.20 Å. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1717967
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSi2 sheet oriented in the (0, 0, 1) direction. 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. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.98 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.71 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.68–2.81 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to four Mg and two equivalent Si atoms.
DOI: 10.17188/1717968
title: Materials Data on Sr2PrF6 by Materials Project

description: Sr2PrF6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.57 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.52 Å) and four longer (2.58 Å) Pr–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to two equivalent Sr and two equivalent Pr atoms to form a mixture of edge and corner-sharing FSr2Pr2 tetrahedra. In the second F site, F is bonded to three equivalent Sr and one Pr atom to form a mixture of edge and corner-sharing FSr3Pr tetrahedra.
DOI: 10.17188/1717969
title: Materials Data on LiNi(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
DOI: 10.17188/1717970
title: Materials Data on CrCdCu3Se4 by Materials Project

description: CrCu3CdSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Cr3+, three equivalent Cu1+, and one Cd2+ atom.
DOI: 10.17188/1717971
title: Materials Data on K2PdSe2 by Materials Project

description: K2PdSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.42 Å) and four longer (3.44 Å) K–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1717972
title: Materials Data on CeAl3Pt by Materials Project

description: CePtAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Al atoms. All Ce–Pt bond lengths are 3.47 Å. There are eight shorter (3.20 Å) and four longer (3.47 Å) Ce–Al bond lengths. Pt is bonded in a 4-coordinate geometry to four equivalent Ce and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.93 Å) Pt–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Ce, two equivalent Pt, and three Al atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Pt, and four equivalent Al atoms to form a mixture of distorted corner and face-sharing AlCe4Al4Pt4 cuboctahedra.
DOI: 10.17188/1717973
title: Materials Data on YbAlCu by Materials Project

description: YbCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Cu and six equivalent Al atoms. There are four shorter (2.92 Å) and one longer (2.95 Å) Yb–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.25 Å) Yb–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Al atoms. All Cu–Al bond lengths are 2.78 Å. Al is bonded in a 12-coordinate geometry to six equivalent Yb, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1717974
title: Materials Data on Tl4SnI6 by Materials Project

description: Tl4SnI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–3.99 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Sn–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1717975
title: Materials Data on HfTc2Ge by Materials Project

description: HfTc2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTc2Ge ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Hf–Tc bond lengths are 2.32 Å. Tc3- is bonded in a linear geometry to one Hf4+ and one Ge2+ atom. The Tc–Ge bond length is 2.38 Å. Ge2+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1717976
title: Materials Data on SmClO2 by Materials Project

description: SmO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.72 Å. There are two shorter (2.89 Å) and one longer (2.93 Å) Sm–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Sm and two equivalent O atoms. Both O–O bond lengths are 1.90 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Sm atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm atoms.
DOI: 10.17188/1717977
title: Materials Data on BaGaB4H3O10 by Materials Project

description: BaGaB4H3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The Ba–H bond length is 2.38 Å. There are a spread of Ba–O bond distances ranging from 2.35–3.44 Å. Ga3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.83–2.48 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.27–1.97 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.57 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.66 Å. In the fourth B3+ site, B3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 0.94–1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.23 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (0.94 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ga3+ and one B3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ga3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two B3+, and one H1+ atom.
DOI: 10.17188/1717978
title: Materials Data on AuN2 by Materials Project

description: AuN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Au5+ is bonded to six equivalent N+2.50- atoms to form AuN6 octahedra that share corners with twelve equivalent AuN6 octahedra and corners with six equivalent NAu3N tetrahedra. The corner-sharing octahedral tilt angles are 76°. All Au–N bond lengths are 2.53 Å. N+2.50- is bonded to three equivalent Au5+ and one N+2.50- atom to form NAu3N tetrahedra that share corners with three equivalent AuN6 octahedra and corners with fifteen equivalent NAu3N tetrahedra. The corner-sharing octahedral tilt angles are 66°. The N–N bond length is 1.18 Å.
DOI: 10.17188/1717979
title: Materials Data on PrSiAg by Materials Project

description: PrAgSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Pr–Si bond lengths are 3.28 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ag–Si bond lengths are 2.53 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1717980
title: Materials Data on LiVP2O7 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: 10.17188/1717981
title: Materials Data on CuPO5 by Materials Project

description: CuPO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CuPO5 ribbons oriented in the (0, 1, 0) direction. Cu is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.75–1.99 Å. P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom.
DOI: 10.17188/1717983
title: Materials Data on PtN4(ClO)2 by Materials Project

description: Pt(N2OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two platinum molecules and four N2OCl ribbons oriented in the (0, 1, 0) direction. In each N2OCl ribbon, N1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.39 Å. The N–Cl bond length is 2.13 Å. O2- is bonded in a water-like geometry to two equivalent N1+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent N1+ atoms.
DOI: 10.17188/1717984
title: Materials Data on V4GeS8 by Materials Project

description: V4GeS8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.27–2.57 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with three equivalent GeS4 tetrahedra, edges with four equivalent VS6 octahedra, and edges with two equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.26–2.62 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six equivalent VS6 octahedra and corners with six equivalent VS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. All Ge–S bond lengths are 2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second S2- site, S2- is bonded to three V3+ and one Ge4+ atom to form a mixture of corner and edge-sharing SV3Ge tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth S2- site, S2- is bonded to three V3+ and one Ge4+ atom to form a mixture of corner and edge-sharing SV3Ge tetrahedra.
DOI: 10.17188/1717985
title: Materials Data on LiFe2(SO4)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: 10.17188/1717986
title: Materials Data on Mg2Fe3MoS8 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