cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725558
title: Materials Data on CaMg2Al6O12 by Materials Project

description: CaMg2Al6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.40 Å) and six longer (2.67 Å) Ca–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve AlO6 octahedra, edges with three equivalent AlO6 octahedra, and faces with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–73°. All Mg–O bond lengths are 2.11 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent MgO6 pentagonal pyramids, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent MgO6 pentagonal pyramids, edges with four AlO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Al3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Al3 trigonal bipyramids.
DOI: 10.17188/1725559
title: Materials Data on BiSb by Materials Project

description: BiSb is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Bi3+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing BiSb6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (3.03 Å) and three longer (3.53 Å) Bi–Sb bond lengths. Sb3- is bonded to six equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SbBi6 octahedra. The corner-sharing octahedral tilt angles are 12°.
DOI: 10.17188/1725560
title: Materials Data on CoPO4 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: 10.17188/1725561
title: Materials Data on Li5Mn3(FeO5)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: 10.17188/1725562
title: Materials Data on ZnNi9O10 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: 10.17188/1725563
title: Materials Data on LiCe(MoO4)2 by Materials Project

description: LiCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Li–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ce3+, and one Mo6+ atom.
DOI: 10.17188/1725564
title: Materials Data on Ho2InHg by Materials Project

description: Ho2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Ho–Hg bond lengths are 3.23 Å. All Ho–In bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1725565
title: Materials Data on Dy2NiAs2 by Materials Project

description: Dy2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 2.95 Å. There are three shorter (2.89 Å) and three longer (3.07 Å) Dy–As bond lengths. In the second Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 3.13 Å. There are three shorter (2.91 Å) and three longer (3.01 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms. In the second As site, As is bonded to six Dy atoms to form edge-sharing AsDy6 octahedra.
DOI: 10.17188/1725566
title: Materials Data on LiNbFeO4 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: 10.17188/1725567
title: Materials Data on KRb2CoF6 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: 10.17188/1725568
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgSb2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.05–3.38 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ atoms. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to five equivalent Mg2+ atoms.
DOI: 10.17188/1725569
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.07 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.93 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to three equivalent Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.66–2.89 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.14 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–3.05 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1725570
title: Materials Data on MgZnO3 by Materials Project

description: MgZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Mg–O bond lengths are 2.70 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.91 Å. O is bonded in a linear geometry to four equivalent Mg and two equivalent Zn atoms.
DOI: 10.17188/1725571
title: Materials Data on LiNi3P3O11 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: 10.17188/1725572
title: Materials Data on Li4Co5SnO12 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: 10.17188/1725573
title: Materials Data on Al3Tc2 by Materials Project

description: Tc2Al3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tc is bonded in a 5-coordinate geometry to three equivalent Tc and eight Al atoms. All Tc–Tc bond lengths are 2.73 Å. There are a spread of Tc–Al bond distances ranging from 2.54–2.92 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a hexagonal planar geometry to six equivalent Tc atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to five equivalent Tc and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1725574
title: Materials Data on Ba10IBr4N5 by Materials Project

description: Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.85 Å. All Ba–Br bond lengths are 3.50 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent I1- atoms to form a mixture of distorted edge and corner-sharing BaI3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–I bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.84 Å. All Ba–Br bond lengths are 3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.85 Å. All Ba–Br bond lengths are 3.52 Å. In the fifth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.85 Å. All Ba–Br bond lengths are 3.52 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the third N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. I1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1725576
title: Materials Data on SiH2CS(OF)3 by Materials Project

description: SiH2SO3CF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four SiH2SO3 clusters. In each SiH2SO3 cluster, Si4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both Si–H bond lengths are 1.48 Å. The Si–O bond length is 1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. S1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S1- atom.
DOI: 10.17188/1725577
title: Materials Data on Cs2NdAgI6 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: 10.17188/1725578
title: Materials Data on Sn3Se by Materials Project

description: Sn3Se is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Sn–Sn bond lengths are 3.23 Å. All Sn–Se bond lengths are 3.23 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. Se is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1725579
title: Materials Data on Tb7Co6Sn23 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: 10.17188/1725580
title: Materials Data on Re4As5S4 by Materials Project

description: Re4As5S4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re+3.75+ is bonded in a 6-coordinate geometry to three equivalent As+1.40- and three equivalent S2- atoms. All Re–As bond lengths are 2.65 Å. All Re–S bond lengths are 2.35 Å. There are two inequivalent As+1.40- sites. In the first As+1.40- site, As+1.40- is bonded in a tetrahedral geometry to four equivalent As+1.40- atoms. All As–As bond lengths are 2.51 Å. In the second As+1.40- site, As+1.40- is bonded to three equivalent Re+3.75+ and one As+1.40- atom to form a mixture of distorted edge and corner-sharing AsRe3As tetrahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.75+ atoms.
DOI: 10.17188/1725581
title: Materials Data on DyMg3 by Materials Project

description: Mg3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Dy atoms to form MgDy4Mg8 cuboctahedra that share corners with four equivalent DyMg12 cuboctahedra, corners with fourteen MgDy4Mg8 cuboctahedra, edges with six equivalent DyMg12 cuboctahedra, edges with twelve MgDy4Mg8 cuboctahedra, faces with four equivalent DyMg12 cuboctahedra, and faces with sixteen MgDy4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.39 Å. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Dy bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Dy atoms to form MgDy4Mg8 cuboctahedra that share corners with four equivalent DyMg12 cuboctahedra, corners with fourteen MgDy4Mg8 cuboctahedra, edges with six equivalent DyMg12 cuboctahedra, edges with twelve MgDy4Mg8 cuboctahedra, faces with four equivalent DyMg12 cuboctahedra, and faces with sixteen MgDy4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Dy bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Dy atoms to form MgDy4Mg8 cuboctahedra that share corners with four equivalent DyMg12 cuboctahedra, corners with fourteen MgDy4Mg8 cuboctahedra, edges with six equivalent DyMg12 cuboctahedra, edges with twelve MgDy4Mg8 cuboctahedra, faces with four equivalent DyMg12 cuboctahedra, and faces with sixteen MgDy4Mg8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Dy bond lengths. Dy is bonded to twelve Mg atoms to form DyMg12 cuboctahedra that share corners with six equivalent DyMg12 cuboctahedra, corners with twelve MgDy4Mg8 cuboctahedra, edges with eighteen MgDy4Mg8 cuboctahedra, faces with eight equivalent DyMg12 cuboctahedra, and faces with twelve MgDy4Mg8 cuboctahedra.
DOI: 10.17188/1725582
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1725583
title: Materials Data on RbTb3F10 by Materials Project

description: RbTb3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to sixteen F1- atoms to form distorted edge-sharing RbF16 tetrahedra. There are four shorter (2.85 Å) and twelve longer (3.27 Å) Rb–F bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.24 Å) and four longer (2.39 Å) Tb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Tb3+ atoms. In the second F1- site, F1- is bonded to one Rb1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing FRbTb3 tetrahedra.
DOI: 10.17188/1725584
title: Materials Data on CoSiMo by Materials Project

description: CoMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.74–2.78 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.68–2.80 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two equivalent Co2+ and four Si4- atoms. Both Co–Co bond lengths are 2.45 Å. There are a spread of Co–Si bond distances ranging from 2.25–2.35 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four Co2+ and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) Co–Co bond lengths. There are one shorter (2.33 Å) and one longer (2.44 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Co2+ atoms to form SiCo6Mo6 cuboctahedra that share corners with fourteen SiCo6Mo6 cuboctahedra, edges with six SiCo6Mo6 cuboctahedra, and faces with four equivalent SiCo2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Co2+, and four Si4- atoms to form SiCo2Si4Mo6 cuboctahedra that share corners with eight SiCo6Mo6 cuboctahedra, edges with two equivalent SiCo2Si4Mo6 cuboctahedra, and faces with ten SiCo6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.46 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiCo2Si4Mo6 cuboctahedra that share corners with six SiCo6Mo6 cuboctahedra, edges with six SiCo6Mo6 cuboctahedra, and faces with eight equivalent SiCo2Si4Mo6 cuboctahedra.
DOI: 10.17188/1725586
title: Materials Data on LiNiPO4 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: 10.17188/1725587
title: Materials Data on Rb2CuBiCl6 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: 10.17188/1725588
title: Materials Data on K2RbBiCl6 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