cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734036
title: Materials Data on Yb3B3O7 by Materials Project

description: Yb3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.07–2.68 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to one B and six O atoms. The Yb–B bond length is 2.57 Å. There are a spread of Yb–O bond distances ranging from 2.28–2.75 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.07–2.71 Å. There are four inequivalent B sites. In the first B site, B is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) B–O bond length. In the second B site, B is bonded in a linear geometry to two equivalent O atoms. Both B–O bond lengths are 1.27 Å. In the third B site, B is bonded in a bent 120 degrees geometry to two equivalent Yb and two equivalent O atoms. Both B–O bond lengths are 1.37 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.93 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Yb and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Yb and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the seventh O site, O is bonded in a see-saw-like geometry to two Yb and two equivalent B atoms.
DOI: 10.17188/1734037
title: Materials Data on InPO6 by Materials Project

description: InPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one In atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one In atom.
DOI: 10.17188/1734038
title: Materials Data on Ca2FeH6 by Materials Project

description: Ca2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Ca–H bond lengths are 2.48 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Fe–H bond lengths are 1.59 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one Fe2+ atom.
DOI: 10.17188/1734039
title: Materials Data on LiVF4 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: 10.17188/1734041
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eight equivalent MgMg2Ti10 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 2.95 Å. There are a spread of Mg–Ti bond distances ranging from 2.96–3.02 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven equivalent MgMg2Ti10 cuboctahedra, edges with eleven equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.86–3.10 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg6Ti6 cuboctahedra, faces with eight equivalent MgMg2Ti10 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are two shorter (2.95 Å) and four longer (3.00 Å) Ti–Ti bond lengths.
DOI: 10.17188/1734042
title: Materials Data on Pr2CuAg by Materials Project

description: Pr2AgCu is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cu atoms. All Pr–Ag bond lengths are 3.28 Å. All Pr–Cu bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1734043
title: Materials Data on Lu4Fe by Materials Project

description: Lu4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Fe clusters. Lu is bonded in a single-bond geometry to one Fe atom. The Lu–Fe bond length is 2.39 Å. Fe is bonded in a tetrahedral geometry to four equivalent Lu atoms.
DOI: 10.17188/1734045
title: Materials Data on Li2VO2F 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: 10.17188/1734046
title: Materials Data on Rh2WO6 by Materials Project

description: Rh2WO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (1.98 Å) and four longer (2.02 Å) W–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent RhO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1734047
title: Materials Data on GaH15(C2N)2 by Materials Project

description: GaC4NH13NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four GaC4NH13 clusters. In each GaC4NH13 cluster, Ga3+ is bonded to three C3- and one N3- atom to form GaC3N tetrahedra that share a cornercorner with one CH3N tetrahedra. All Ga–C bond lengths are 2.00 Å. The Ga–N bond length is 2.24 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaC3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a 1-coordinate geometry to one Ga3+, one C3-, and one H1+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.
DOI: 10.17188/1734048
title: Materials Data on Tb2Fe17C2 by Materials Project

description: Tb2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Tb–Fe bond distances ranging from 3.05–3.37 Å. Both Tb–C bond lengths are 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the second Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with nine FeTb3Fe9 cuboctahedra, corners with four equivalent CTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with four FeTb3Fe9 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with ten FeTb3Fe9 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with six FeTb3Fe9 cuboctahedra, and faces with four equivalent CTb2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with six FeTb3Fe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with six FeTb3Fe9 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with six FeTb3Fe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1734050
title: Materials Data on CrP2W by Materials Project

description: WCrP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. W3+ is bonded to six P3- atoms to form distorted WP6 octahedra that share corners with four equivalent WP6 octahedra, corners with eight equivalent CrP6 pentagonal pyramids, edges with two equivalent WP6 octahedra, edges with four equivalent CrP6 pentagonal pyramids, and faces with two equivalent WP6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of W–P bond distances ranging from 2.46–2.58 Å. Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with eight equivalent WP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with four equivalent WP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.32 Å) and five longer (2.39 Å) Cr–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent W3+ and two equivalent Cr3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent W3+ and four equivalent Cr3+ atoms.
DOI: 10.17188/1734051
title: Materials Data on Li2ZnPd by Materials Project

description: Li2PdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PdZn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Pd and one Zn atom. The Li–Pd bond length is 2.32 Å. The Li–Zn bond length is 2.79 Å. Pd is bonded in a linear geometry to two equivalent Li atoms. Zn is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1734052
title: Materials Data on VOF2 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: 10.17188/1734053
title: Materials Data on Rb2NaErCl6 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: 10.17188/1734054
title: Materials Data on PrPdPb by Materials Project

description: PrPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.17 Å) and one longer (3.24 Å) Pr–Pd bond lengths. There are two shorter (3.36 Å) and four longer (3.52 Å) Pr–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.90 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Pr and four Pd atoms.
DOI: 10.17188/1734055
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: 10.17188/1734056
title: Materials Data on LaBi2ClO4 by Materials Project

description: LaBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.50 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Cl bond lengths are 3.50 Å. O2- is bonded to two equivalent La3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1734057
title: Materials Data on V4(P2O7)3 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: 10.17188/1734058
title: Materials Data on Cs2NaMoC4N7O 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: 10.17188/1734059
title: Materials Data on Li3Mn(PO4)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: 10.17188/1734061
title: Materials Data on Yb2Cu3Te4(ClO3)4 by Materials Project

description: Cu3Yb2(TeO3)4Cl4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3Yb2(TeO3)4Cl4 sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.91 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.87 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.20 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.70 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, two Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Yb3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Cu2+, and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1734062
title: Materials Data on Nb6SnS8 by Materials Project

description: Nb6SnS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. Sn4+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Sn–S bond lengths are 3.17 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to six equivalent Nb2+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1734063
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three Mg atoms. There are two shorter (3.56 Å) and one longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three Mg atoms. There are one shorter (3.53 Å) and two longer (3.55 Å) Sr–Mg bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Sr atoms. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms.
DOI: 10.17188/1734064
title: Materials Data on Li4V3P8O29 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: 10.17188/1734065
title: Materials Data on Li4Nb2Cr3Fe3O16 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