cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747609
title: Materials Data on MgSi by Materials Project

description: MgSi 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 3-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.24 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.77 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.54 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1747610
title: Materials Data on Sm11(In3Ge2)2 by Materials Project

description: Sm11Ge4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to eight In and one Ge atom. All Sm–In bond lengths are 3.46 Å. The Sm–Ge bond length is 3.55 Å. In the second Sm site, Sm is bonded to four equivalent In and three Ge atoms to form a mixture of distorted edge, face, and corner-sharing SmIn4Ge3 pentagonal bipyramids. There are two shorter (3.43 Å) and two longer (3.51 Å) Sm–In bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.12–3.29 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.17 Å) and two longer (3.40 Å) Sm–In bond lengths. There are two shorter (3.06 Å) and one longer (3.09 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.39 Å) and two longer (3.51 Å) Sm–In bond lengths. There are two shorter (2.89 Å) and two longer (3.45 Å) Sm–Ge bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm and two In atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Sm and four In atoms. Both In–In bond lengths are 3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sm atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms.
DOI: 10.17188/1747611
title: Materials Data on Li3Mn2P2(CO7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747612
title: Materials Data on Pr3Mn4PbO12 by Materials Project

description: Pr3Mn4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.69 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.64 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. Pb2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Pr3+, two Mn+3.25+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+, two Mn+3.25+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Pr3+, two Mn+3.25+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent Mn+3.25+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Mn+3.25+, and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1747613
title: Materials Data on Li2MnF6 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: 10.17188/1747614
title: Materials Data on CeOs2 by Materials Project

description: CeOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Ce–Os bond distances ranging from 3.12–3.24 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Ce3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsCe6Os6 cuboctahedra. All Os–Os bond lengths are 2.74 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Ce3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsCe6Os6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) Os–Os bond lengths.
DOI: 10.17188/1747615
title: Materials Data on KMnP(OF)3 by Materials Project

description: KMnP(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.10 Å. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.96 Å) and two longer (2.26 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.89 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 47°. Both Mn–O bond lengths are 1.97 Å. There are two shorter (1.86 Å) and two longer (2.22 Å) Mn–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn3+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mn3+ atom.
DOI: 10.17188/1747616
title: Materials Data on BaMn2O3 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: 10.17188/1747617
title: Materials Data on AlS2NO8 by Materials Project

description: (Al(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Al(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Al(SO4)2 sheet, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Al–O bond lengths are 1.88 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.45 Å) and three longer (1.48 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one S6+ atom.
DOI: 10.17188/1747618
title: Materials Data on K2Ti(OF2)2 by Materials Project

description: K2Ti(O2)F4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four O and eight F atoms. There are a spread of K–O bond distances ranging from 3.01–3.24 Å. There are a spread of K–F bond distances ranging from 2.70–3.23 Å. Ti is bonded to two equivalent O and four F atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Ti–O bond lengths are 1.89 Å. All Ti–F bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to four equivalent K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four equivalent K atoms. There are two inequivalent F sites. In the first F site, F is bonded to four equivalent K and one Ti atom to form a mixture of distorted edge and corner-sharing FK4Ti trigonal bipyramids. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent K and one Ti atom.
DOI: 10.17188/1747620
title: Materials Data on Ba2ScO3F by Materials Project

description: Ba2ScO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are four shorter (2.75 Å) and one longer (2.81 Å) Ba–O bond lengths. All Ba–F bond lengths are 2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.89 Å) and four longer (2.97 Å) Ba–O bond lengths. The Ba–F bond length is 2.68 Å. Sc3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing ScO5F octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. The Sc–F bond length is 2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five Ba2+ and one Sc3+ atom to form distorted OBa5Sc octahedra that share a cornercorner with one FBa5Sc octahedra, corners with four equivalent OBa5Sc octahedra, edges with four equivalent OBa5Sc octahedra, and edges with four equivalent FBa5Sc octahedra. The corner-sharing octahedra tilt angles range from 0–12°. F1- is bonded to five Ba2+ and one Sc3+ atom to form distorted FBa5Sc octahedra that share a cornercorner with one OBa5Sc octahedra, corners with four equivalent FBa5Sc octahedra, edges with four equivalent OBa5Sc octahedra, and edges with four equivalent FBa5Sc octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1747621
title: Materials Data on Li4V2SiGeO10 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: 10.17188/1747622
title: Materials Data on Cs2Mo5O16 by Materials Project

description: Cs2Mo5O16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Mo6+ atoms.
DOI: 10.17188/1747623
title: Materials Data on Y5Si3H by Materials Project

description: Y5Si3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.05 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to five equivalent Si and two equivalent H atoms. There are a spread of Y–Si bond distances ranging from 2.90–3.35 Å. Both Y–H bond lengths are 2.63 Å. Si is bonded in a 9-coordinate geometry to nine Y atoms. H is bonded to six equivalent Y atoms to form face-sharing HY6 octahedra.
DOI: 10.17188/1747624
title: Materials Data on La2Te6WO18 by Materials Project

description: La2WTe6O18 crystallizes in the trigonal P3c1 space group. The structure is two-dimensional and consists of two La2WTe6O18 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.03 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.98 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.21 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and three equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and three equivalent Te4+ atoms.
DOI: 10.17188/1747625
title: Materials Data on Cr3(CuO6)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: 10.17188/1747627
title: Materials Data on NaMn2BiO6 by Materials Project

description: NaMn2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is three shorter (1.94 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is three shorter (1.95 Å) and three longer (2.01 Å) Mn–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Mn4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn4+, and one Bi3+ atom.
DOI: 10.17188/1747628
title: Materials Data on Ge3B by Materials Project

description: BGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. B is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All B–Ge bond lengths are 2.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent B and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.78 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1747630
title: Materials Data on U2Br2N by Materials Project

description: U2NBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2NBr2 cluster. U is bonded in a linear geometry to one N and one Br atom. The U–N bond length is 1.99 Å. The U–Br bond length is 2.64 Å. N is bonded in a linear geometry to two equivalent U atoms. Br is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1747631
title: Materials Data on LiMnBO3 by Materials Project

description: LiMnBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent MnO5 square pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.14–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra.
DOI: 10.17188/1747632
title: Materials Data on YbFeGe2O7 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