cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752040
title: Materials Data on LiFeSnO4 by Materials Project

description: LiFeSnO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiFeSn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiFeSn2 tetrahedra.
DOI: 10.17188/1752041
title: Materials Data on Rb3YF6 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: 10.17188/1752042
title: Materials Data on Na10Zr6Si7(PO18)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: 10.17188/1752043
title: Materials Data on CeThSi4 by Materials Project

description: ThCeSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded to twelve Si2- atoms to form ThSi12 cuboctahedra that share edges with four equivalent ThSi12 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.15 Å) Th–Si bond lengths. Ce4+ is bonded to twelve Si2- atoms to form CeSi12 cuboctahedra that share edges with four equivalent CeSi12 cuboctahedra, edges with eight equivalent ThSi12 cuboctahedra, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are four shorter (3.13 Å) and eight longer (3.14 Å) Ce–Si bond lengths. There are three inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Ce4+, and three Si2- atoms. There are one shorter (2.35 Å) and two longer (2.37 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Ce4+, and three Si2- atoms. The Si–Si bond length is 2.39 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Ce4+, and three Si2- atoms. All Si–Th bond lengths are 3.15 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths.
DOI: 10.17188/1752044
title: Materials Data on U8FeSe17 by Materials Project

description: U8FeSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.02 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–2.94 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.80–3.11 Å. Fe3+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.41 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.88+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3Fe tetrahedra, edges with two equivalent SeU3Fe tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded to six U+3.88+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3Fe tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth Se2- site, Se2- is bonded to three U+3.88+ and one Fe3+ atom to form distorted SeU3Fe tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3Fe tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3Fe tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.88+ and one Fe3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms.
DOI: 10.17188/1752045
title: Materials Data on La3(ZnPt)4 by Materials Project

description: La3(PtZn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to six Pt atoms to form edge-sharing LaPt6 octahedra. There are four shorter (3.09 Å) and two longer (3.15 Å) La–Pt bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to six Pt and six equivalent Zn atoms. There are two shorter (3.06 Å) and four longer (3.17 Å) La–Pt bond lengths. There are four shorter (3.19 Å) and two longer (3.22 Å) La–Zn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three La and six equivalent Zn atoms. There are four shorter (2.63 Å) and two longer (2.81 Å) Pt–Zn bond lengths. In the second Pt site, Pt is bonded in a 8-coordinate geometry to six La and two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.65 Å. Zn is bonded in a 4-coordinate geometry to three equivalent La and four Pt atoms.
DOI: 10.17188/1752046
title: Materials Data on AlSiO3 by Materials Project

description: AlSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded to twelve equivalent O atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Al–O bond lengths are 2.52 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.78 Å. O is bonded in a linear geometry to four equivalent Al and two equivalent Si atoms.
DOI: 10.17188/1752047
title: Materials Data on BiH25C8(SO2)6 by Materials Project

description: (CH3)6C2BiH6S5O8HSO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve methane molecules; one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule; and one C2BiH6S5O8 cluster. In the C2BiH6S5O8 cluster, there are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two C1+ and one O2- atom. The S–O bond length is 1.53 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom.
DOI: 10.17188/1752048
title: Materials Data on Na2VCuF7 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: 10.17188/1752049
title: Materials Data on HgC6(N4Cl)3 by Materials Project

description: HgC3(N2Cl)3(CN2)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two melamine(1+) molecules and two HgC3(N2Cl)3 clusters. In each HgC3(N2Cl)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to one N+1.83- and three Cl1- atoms. The Hg–N bond length is 3.06 Å. There are a spread of Hg–Cl bond distances ranging from 2.37–2.47 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. All C–N bond lengths are 1.36 Å. There are six inequivalent N+1.83- sites. In the first N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.83- site, N+1.83- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and two C4+ atoms. In the third N+1.83- site, N+1.83- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.83- site, N+1.83- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom.
DOI: 10.17188/1752050
title: Materials Data on VP2O7 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: 10.17188/1752051
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.97 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.97 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.18 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.16 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.51 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1752052
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.58 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.
DOI: 10.17188/1752053
title: Materials Data on LiNdSn by Materials Project

description: LiNdSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Nd and four Sn atoms. There are a spread of Li–Nd bond distances ranging from 3.21–3.52 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.38 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Nd and four Sn atoms. There are three shorter (3.23 Å) and three longer (3.62 Å) Li–Nd bond lengths. There are three shorter (2.80 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.30–3.44 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.27 Å) and three longer (3.48 Å) Nd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Nd atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Nd atoms.
DOI: 10.17188/1752054
title: Materials Data on Sb2AsS2 by Materials Project

description: Sb2AsS2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2AsS2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two equivalent As2- and one S2- atom. Both Sb–As bond lengths are 2.73 Å. The Sb–S bond length is 2.52 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.84 Å. As2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sb3+ and one As2- atom. The As–As bond length is 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms.
DOI: 10.17188/1752055
title: Materials Data on FeP2O7 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: 10.17188/1752056
title: Materials Data on Te2MoW3(Se2S)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: 10.17188/1752057
title: Materials Data on Na3Mo2N5 by Materials Project

description: Na3Mo2N5 is Chalcostibite-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.54–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Na–N bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.75–1.97 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.76–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted NNa4Mo trigonal bipyramids that share corners with two equivalent NNa4Mo trigonal bipyramids, corners with three equivalent NNa2Mo2 trigonal pyramids, and an edgeedge with one NNa4Mo trigonal bipyramid. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent Mo6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Mo6+ atoms. In the fifth N3- site, N3- is bonded to two Na1+ and two Mo6+ atoms to form distorted NNa2Mo2 trigonal pyramids that share corners with three equivalent NNa4Mo trigonal bipyramids and a cornercorner with one NNa2Mo2 trigonal pyramid.
DOI: 10.17188/1752058
title: Materials Data on NdFeGe by Materials Project

description: NdFeGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Fe and six equivalent Ge atoms to form a mixture of edge and face-sharing NdFe6Ge6 cuboctahedra. All Nd–Fe bond lengths are 3.19 Å. All Nd–Ge bond lengths are 3.19 Å. Fe is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Ge atoms. All Fe–Ge bond lengths are 2.43 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Fe atoms.
DOI: 10.17188/1752059
title: Materials Data on K2Zr(PO4)2 by Materials Project

description: Zr(KPO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1752060
title: Materials Data on SrV7N10 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: 10.17188/1752061
title: Materials Data on Ru(CN)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