cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741465
title: Materials Data on Sr3(GaAs2)2 by Materials Project

description: Sr3Ga2As4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with seven SrAs6 octahedra, corners with six equivalent GaAs4 tetrahedra, edges with six equivalent SrAs6 octahedra, edges with three equivalent GaAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Sr–As bond distances ranging from 3.10–3.56 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with ten equivalent SrAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with two equivalent SrAs6 octahedra, edges with four equivalent GaAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sr–As bond distances ranging from 3.09–3.26 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with five SrAs6 octahedra, and an edgeedge with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–84°. There are a spread of Ga–As bond distances ranging from 2.50–2.58 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Sr2+ and two equivalent Ga3+ atoms to form distorted AsSr5Ga2 pentagonal bipyramids that share corners with two equivalent AsSr5Ga2 pentagonal bipyramids, corners with four equivalent AsSr4Ga2 pentagonal pyramids, edges with five equivalent AsSr5Ga2 pentagonal bipyramids, edges with six equivalent AsSr4Ga2 pentagonal pyramids, and a faceface with one AsSr5Ga2 pentagonal bipyramid. In the second As3- site, As3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form distorted AsSr4Ga2 pentagonal pyramids that share corners with four equivalent AsSr5Ga2 pentagonal bipyramids, corners with two equivalent AsSr4Ga2 pentagonal pyramids, edges with six equivalent AsSr5Ga2 pentagonal bipyramids, and edges with four equivalent AsSr4Ga2 pentagonal pyramids.
DOI: 10.17188/1741467
title: Materials Data on Cu2BrCl by Materials Project

description: Cu2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.64 Å. All Cu–Cl bond lengths are 2.61 Å. Br1- is bonded to six equivalent Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ClCu6 octahedra, edges with six equivalent BrCu6 octahedra, and edges with six equivalent ClCu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Cl1- is bonded to six equivalent Cu1+ atoms to form ClCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with six equivalent BrCu6 octahedra, and edges with six equivalent ClCu6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1741468
title: Materials Data on NaCa2(SiO3)3 by Materials Project

description: NaCa2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Ca, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.
DOI: 10.17188/1741469
title: Materials Data on SrPr3 by Materials Project

description: SrPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Pr atoms to form SrPr12 cuboctahedra that share corners with twelve equivalent SrPr12 cuboctahedra, edges with twenty-four equivalent PrSr4Pr8 cuboctahedra, faces with six equivalent SrPr12 cuboctahedra, and faces with twelve equivalent PrSr4Pr8 cuboctahedra. All Sr–Pr bond lengths are 3.79 Å. Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form PrSr4Pr8 cuboctahedra that share corners with twelve equivalent PrSr4Pr8 cuboctahedra, edges with eight equivalent SrPr12 cuboctahedra, edges with sixteen equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with fourteen equivalent PrSr4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.79 Å.
DOI: 10.17188/1741471
title: Materials Data on InHSeO4 by Materials Project

description: InHSeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InHSeO4 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six O2- atoms to form distorted edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.06–2.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one In3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent In3+ atoms.
DOI: 10.17188/1741472
title: Materials Data on MnBiO3 by Materials Project

description: BiMnO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms.
DOI: 10.17188/1741473
title: Materials Data on Mn2Fe3P6WO24 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: 10.17188/1741474
title: Materials Data on AlCr4AgS8 by Materials Project

description: Cr4AgAlS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.35 Å) and three longer (2.49 Å) Cr–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–S bond lengths are 2.45 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Al–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing SAlCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share corners with twelve SAlCr3 trigonal pyramids and edges with three equivalent SCr3Ag trigonal pyramids.
DOI: 10.17188/1741476
title: Materials Data on Pd(SN)4 by Materials Project

description: Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Pd–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.
DOI: 10.17188/1741477
title: Materials Data on LiFeP2HO7 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: 10.17188/1741478
title: Materials Data on YTiPd2 by Materials Project

description: YTiPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YTiPd2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.46 Å. Ti is bonded in a linear geometry to two equivalent Pd atoms. Both Ti–Pd bond lengths are 2.52 Å. Pd is bonded in a linear geometry to one Y and one Ti atom.
DOI: 10.17188/1741479
title: Materials Data on CoSn(PO4)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: 10.17188/1741480
title: Materials Data on YbPu3 by Materials Project

description: Pu3Yb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with fourteen PuYb4Pu8 cuboctahedra, edges with six equivalent YbPu12 cuboctahedra, edges with twelve PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with sixteen PuYb4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.52 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Pu–Yb bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with fourteen PuYb4Pu8 cuboctahedra, edges with six equivalent YbPu12 cuboctahedra, edges with twelve PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with sixteen PuYb4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.35 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Pu–Yb bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with fourteen PuYb4Pu8 cuboctahedra, edges with six equivalent YbPu12 cuboctahedra, edges with twelve PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with sixteen PuYb4Pu8 cuboctahedra. There are one shorter (3.36 Å) and one longer (3.52 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.44 Å) Pu–Yb bond lengths. Yb is bonded to twelve Pu atoms to form YbPu12 cuboctahedra that share corners with six equivalent YbPu12 cuboctahedra, corners with twelve PuYb4Pu8 cuboctahedra, edges with eighteen PuYb4Pu8 cuboctahedra, faces with eight equivalent YbPu12 cuboctahedra, and faces with twelve PuYb4Pu8 cuboctahedra.
DOI: 10.17188/1741481
title: Materials Data on Sr2LiRh by Materials Project

description: LiSr2Rh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Rh ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.50 Å. Sr is bonded in a distorted single-bond geometry to one Li and one Rh atom. The Sr–Rh bond length is 2.51 Å. Rh is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1741482
title: Materials Data on TeO 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: 10.17188/1741484
title: Materials Data on LiPd7 by Materials Project

description: Pd7Li crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Pd atoms to form LiPd12 cuboctahedra that share corners with twelve equivalent LiPd12 cuboctahedra and faces with six equivalent PdPd12 cuboctahedra. All Li–Pd bond lengths are 2.77 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve equivalent Pd atoms to form PdPd12 cuboctahedra that share corners with twelve equivalent PdPd12 cuboctahedra and faces with six equivalent LiPd12 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a distorted linear geometry to two equivalent Li and two equivalent Pd atoms.
DOI: 10.17188/1741485
title: Materials Data on Ca2Mg2B4O13 by Materials Project

description: Ca2Mg2B4O13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg site, Mg is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.03 Å) and two longer (2.10 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form edge-sharing MgO6 octahedra. There are four shorter (2.11 Å) and two longer (2.37 Å) Mg–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two equivalent Ca and two Mg atoms. In the seventh O site, O is bonded in a see-saw-like geometry to two equivalent Ca and two equivalent Mg atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Mg atoms.
DOI: 10.17188/1741486
title: Materials Data on Li4Mn(WO4)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: 10.17188/1741487
title: Materials Data on Pb3ClO3 by Materials Project

description: (Pb6O6Cl)2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and one Pb6O6Cl sheet oriented in the (0, 1, 0) direction. In the Pb6O6Cl sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.17 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.15 Å) and two longer (2.49 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a distorted trigonal bipyramidal geometry to four O and one Cl atom. All Pb–O bond lengths are 2.18 Å. The Pb–Cl bond length is 2.60 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Cl is bonded in a single-bond geometry to one Pb atom.
DOI: 10.17188/1741488
title: Materials Data on Li2VFe(PO4)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: 10.17188/1741489
title: Materials Data on TbBi3 by Materials Project

description: TbBi2Bi crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two bismuth molecules and one TbBi2 sheet oriented in the (0, 0, 1) direction. In the TbBi2 sheet, Tb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Bi atoms. All Tb–Bi bond lengths are 3.06 Å. Bi is bonded in a linear geometry to two equivalent Tb atoms.
DOI: 10.17188/1741490
title: Materials Data on Li3V3CrO8 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