cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292317
title: Materials Data on Hf3SnO8 by Materials Project

description: Hf3SnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with eight HfO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–O bond distances ranging from 2.04–2.18 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–O bond distances ranging from 2.06–2.17 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Sn4+ atom.
DOI: 10.17188/1292320
title: Materials Data on LiNb(BO3)2 by Materials Project

description: LiNb(BO3)2 crystallizes in the monoclinic P2_1/c 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 1.98–2.09 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Nb5+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one B3+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Nb5+ and one B3+ atom.
DOI: 10.17188/1292321
title: Materials Data on LiB2SbO6 by Materials Project

description: LiB2SbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO5 trigonal bipyramid and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one B3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sb5+ atom.
DOI: 10.17188/1292324
title: Materials Data on H7C3N6Cl by Materials Project

description: (C3H7N6)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ac1nqml1 molecules and eight hydrochloric acid molecules.
DOI: 10.17188/1292325
title: Materials Data on Na2Sn2O3 by Materials Project

description: Na2Sn2O3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.58 Å) and three longer (2.79 Å) Na–O bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded to four equivalent Na1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 43–64°.
DOI: 10.17188/1292326
title: Materials Data on KTiF4 by Materials Project

description: KTiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.61 Å) and four longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.68 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Ti3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Ti3+ atoms.
DOI: 10.17188/1292329
title: Materials Data on Li2Cu3F7 by Materials Project

description: Li2Cu3F7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.97 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.99 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra, corners with two equivalent CuF5 trigonal bipyramids, and edges with three equivalent CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.98–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four equivalent Cu+1.67+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Cu+1.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+1.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+1.67+ atom.
DOI: 10.17188/1292330
title: Materials Data on LiCuF3 by Materials Project

description: LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra, edges with three equivalent CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–F bond distances ranging from 1.92–2.09 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1292332
title: Materials Data on Li3Cu2F8 by Materials Project

description: Li3Cu2F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.60 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra and edges with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 2.02–2.10 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two equivalent CuF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.89–2.08 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1292333
title: Materials Data on Li2Cu(PO3)4 by Materials Project

description: Li2Cu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.77 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.26 Å) Li–O bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (1.95 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1292334
title: Materials Data on Li7V3P8O29 (SG:1) 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: 10.17188/1292335
title: Materials Data on Li7V3P8O29 (SG:1) 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: 10.17188/1292336
title: Materials Data on LiAgF4 by Materials Project

description: LiAgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.27 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.98 Å) and two longer (2.49 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1292337
title: Materials Data on NaH4Au(Br2O)2 by Materials Project

description: NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. 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 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Na1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1292339
title: Materials Data on Na8SnO6 by Materials Project

description: Na8SnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with six equivalent NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with three equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight NaO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, an edgeedge with one SnO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.45 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.03 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form ONa4Sn trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Sn trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Sn trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Sn trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.
DOI: 10.17188/1292341
title: Materials Data on Co3Cu3(TeO8)2 (SG:1) 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: 10.17188/1292342
title: Materials Data on Li3V3P8O29 (SG:15) 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: 10.17188/1292344
title: Materials Data on Mn3Fe5O12 (SG:1) 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: 10.17188/1292346
title: Materials Data on Li2Cr3WO8 (SG:212) 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: 10.17188/1292347
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1292348
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1292350
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1292351
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1292352
title: Materials Data on Na5(WO3)14 (SG:44) 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: 10.17188/1292353
title: Materials Data on Li3V3P8O29 (SG:1) 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