cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717211
title: Materials Data on KIBr2O by Materials Project

description: KOIBr2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.78 Å. In the second K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.79 Å. In the third K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.38–3.49 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.39–3.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.72 Å. In the second I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.75 Å. In the third I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.73 Å. In the fourth I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.91 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one O, and one I atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K, one O, and one I atom. In the third Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fourth Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fifth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the sixth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the seventh Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom.
DOI: 10.17188/1717212
title: Materials Data on GaN 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: 10.17188/1717213
title: Materials Data on SbPO6 by Materials Project

description: SbPO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbPO6 sheet oriented in the (0, 0, 1) direction. Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.43 Å. P is bonded in a distorted trigonal planar geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.47–2.38 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sb and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.23 Å. 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 distorted bent 120 degrees geometry to one Sb and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1717214
title: Materials Data on AlFeO3 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: 10.17188/1717216
title: Materials Data on Tm(AsO)2 by Materials Project

description: Tm(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tm(AsO)2 clusters. Tm3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tm–O bond lengths are 2.10 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.76 Å. O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one As+0.50+ atom.
DOI: 10.17188/1717217
title: Materials Data on PdCl2 by Materials Project

description: PdCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Pd3Cl5 cluster. In the Pd3Cl5 cluster, there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.31–2.47 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.34 Å. In the third Pd2+ site, Pd2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.36 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms.
DOI: 10.17188/1717218
title: Materials Data on URuS3 by Materials Project

description: URuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.64–3.01 Å. Ru2+ is bonded to six S2- atoms to form corner-sharing RuS6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ru–S bond distances ranging from 2.40–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent U4+ and two equivalent Ru2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Ru2+ atoms.
DOI: 10.17188/1717219
title: Materials Data on Cs2ScAgI6 by Materials Project

description: Cs2ScAgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent AgI6 octahedra. All Cs–I bond lengths are 4.23 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.91 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.06 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Ag1+ atom.
DOI: 10.17188/1717220
title: Materials Data on CrN2 by Materials Project

description: CrN2 is quartz (alpha)-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.82 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1717221
title: Materials Data on KLuH8(CO3)4 by Materials Project

description: KLuH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.88 Å) and four longer (2.89 Å) K–O bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.38 Å) Lu–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Lu3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1717223
title: Materials Data on ErCo9Si4 by Materials Project

description: ErCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.21 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.30 Å. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.41 Å. In the third Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to two equivalent Co+1.44+ and four equivalent Si4- atoms. Both Co–Co bond lengths are 2.28 Å. There are two shorter (2.46 Å) and two longer (2.53 Å) Co–Si bond lengths. Si4- is bonded in a 12-coordinate geometry to two equivalent Er3+ and nine Co+1.44+ atoms.
DOI: 10.17188/1717225
title: Materials Data on ErGa2Co3 by Materials Project

description: ErCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a hexagonal planar geometry to six equivalent Co and twelve equivalent Ga atoms. All Er–Co bond lengths are 2.83 Å. All Er–Ga bond lengths are 3.41 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (3.01 Å) and six longer (3.21 Å) Er–Co bond lengths. All Er–Ga bond lengths are 3.06 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Er, four equivalent Co, and four equivalent Ga atoms to form a mixture of face and corner-sharing CoEr4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.46 Å. All Co–Ga bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Er, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.41 Å. Ga is bonded in a 12-coordinate geometry to four Er, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.81 Å.
DOI: 10.17188/1717226
title: Materials Data on Li2TiV3O8 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: 10.17188/1717227
title: Materials Data on MgN(ClO2)3 by Materials Project

description: MgN(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one MgN(O2Cl)3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg site, Mg is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.06 Å. There are two inequivalent N sites. In the first N site, N is bonded in a water-like geometry to two Cl atoms. There is one shorter (1.65 Å) and one longer (1.74 Å) N–Cl bond length. In the second N site, N is bonded in a distorted single-bond geometry to one Cl atom. The N–Cl bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one N and one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom. In the sixth Cl site, Cl is bonded in a water-like geometry to one N and one O atom.
DOI: 10.17188/1717228
title: Materials Data on K3TbF6 by Materials Project

description: K3TbF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.69 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.40 Å. Tb3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.20 Å) and two longer (2.21 Å) Tb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Tb3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Tb3+ atom.
DOI: 10.17188/1717229
title: Materials Data on DyMg2Mn3S8 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: 10.17188/1717231
title: Materials Data on Nb4Ni(CS2)2 by Materials Project

description: Nb4Ni(CS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent NiS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.52 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are two shorter (2.22 Å) and one longer (2.27 Å) Nb–C bond lengths. There are one shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Ni trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Ni2+ atom to form distorted SNb3Ni trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Ni trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1717232
title: Materials Data on K3Mo3C3(Se2N)2 by Materials Project

description: K3Mo3C3(NSe2)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent C+1.33-, one N3-, and four equivalent Se2- atoms. Both K–C bond lengths are 3.08 Å. The K–N bond length is 2.92 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. All K–N bond lengths are 2.97 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.22 Å. All Mo–Se bond lengths are 2.61 Å. In the second Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.17 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Mo–Se bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to four equivalent K1+, one Mo5+, and one C+1.33- atom. The C–C bond length is 1.26 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one Mo5+ and one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.33- atom. Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo5+ atoms.
DOI: 10.17188/1717233
title: Materials Data on Mg4IrN4 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: 10.17188/1717234
title: Materials Data on LaSmMg2 by Materials Project

description: Mg2SmLa 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 Sm and four equivalent La atoms. All Mg–Sm bond lengths are 3.39 Å. All Mg–La bond lengths are 3.39 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1717235
title: Materials Data on TiMnV2 by Materials Project

description: TiV2Mn crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti, two equivalent V, and two equivalent Mn atoms. All Ti–Ti bond lengths are 2.65 Å. Both Ti–V bond lengths are 2.75 Å. Both Ti–Mn bond lengths are 2.49 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 2-coordinate geometry to two equivalent V and two equivalent Mn atoms. Both V–V bond lengths are 2.55 Å. Both V–Mn bond lengths are 2.38 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to two equivalent Ti and six V atoms. All V–V bond lengths are 2.65 Å. Mn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent V atoms.
DOI: 10.17188/1717236
title: Materials Data on Li3V3P8O29 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