cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705283
title: Materials Data on PrH10N(ClO4)2 by Materials Project

description: PrH12(O3Cl)2PrN2H8(O5Cl)2 is beta Sn-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two PrH12(O3Cl)2 clusters and two PrN2H8(O5Cl)2 clusters. In each PrH12(O3Cl)2 cluster, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.47 Å) and two longer (2.50 Å) Pr–O bond lengths. Both Pr–Cl bond lengths are 2.89 Å. There are six 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Pr3+ atom. In each PrN2H8(O5Cl)2 cluster, Pr3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.56–2.73 Å. Both Pr–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are four 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. Cl1- is bonded in a 2-coordinate geometry to one Pr3+ atom.
DOI: 10.17188/1705284
title: Materials Data on Rb4Al2S5 by Materials Project

description: Rb4Al2S5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.80 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.67 Å. In the fourth Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, corners with five AlS4 tetrahedra, and edges with two AlS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.20–3.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.34 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms.
DOI: 10.17188/1705285
title: Materials Data on Tm2Ge3 by Materials Project

description: Tm2Ge3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.98–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ge atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ge atoms.
DOI: 10.17188/1705286
title: Materials Data on Ti(VN)4 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: 10.17188/1705287
title: Materials Data on Ca2HCl2 by Materials Project

description: Ca2HCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2HCl2 cluster. Ca is bonded in a linear geometry to one H and one Cl atom. The Ca–H bond length is 2.11 Å. The Ca–Cl bond length is 2.39 Å. H is bonded in a linear geometry to two equivalent Ca atoms. Cl is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1705288
title: Materials Data on Na2MoAuF6 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: 10.17188/1705289
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
DOI: 10.17188/1705290
title: Materials Data on NaMnO2 by Materials Project

description: NaMnO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with ten MnO5 square pyramids, edges with four NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with ten MnO5 square pyramids, edges with four NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with ten NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with four MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with ten NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with four MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms.
DOI: 10.17188/1705292
title: Materials Data on Fe4NiSe10 by Materials Project

description: Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.38 Å) and five longer (2.39 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra, corners with four equivalent NiSe6 octahedra, and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.35–2.40 Å. In the third Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with eight equivalent NiSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.35 Å) and four longer (2.38 Å) Fe–Se bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–Se bond distances ranging from 2.37–2.39 Å. In the fifth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–Se bond lengths. Ni2+ is bonded to six Se+1.40- atoms to form NiSe6 octahedra that share corners with eight FeSe6 octahedra and edges with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.42 Å) and five longer (2.43 Å) Ni–Se bond lengths. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.
DOI: 10.17188/1705293
title: Materials Data on Be12Co by Materials Project

description: Be12Co crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Co atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Co2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.05–2.17 Å. Both Be–Co bond lengths are 2.73 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Co atoms. There are a spread of Be–Be bond distances ranging from 2.16–2.34 Å. Both Be–Co bond lengths are 2.55 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Co atom. The Be–Be bond length is 2.22 Å. The Be–Co bond length is 2.48 Å. Co is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1705295
title: Materials Data on MnSnN2 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: 10.17188/1705296
title: Materials Data on Tl2CoF4 by Materials Project

description: Tl2CoF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are five shorter (2.94 Å) and four longer (2.96 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded to one Co2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1705297
title: Materials Data on Fe5(GeO4)3 by Materials Project

description: Fe5(GeO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six GeO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.69 Å) Fe–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with six FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is two shorter (1.76 Å) and two longer (1.82 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ge–O bond lengths are 1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.40+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.40+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Fe+2.40+ and one Ge4+ atom to form a mixture of edge and corner-sharing OFe3Ge tetrahedra.
DOI: 10.17188/1705298
title: Materials Data on CoHgS4 by Materials Project

description: HgCoS4 crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two CoS4 clusters and two Hg ribbons oriented in the (0, 0, 1) direction. In each CoS4 cluster, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent S1- atoms. All Co–S bond lengths are 2.15 Å. S1- is bonded in a single-bond geometry to one Co2+ atom. In each Hg ribbon, Hg2+ is bonded in a linear geometry to two equivalent Hg2+ atoms. Both Hg–Hg bond lengths are 2.57 Å.
DOI: 10.17188/1705299
title: Materials Data on Rb3B(SeO4)3 by Materials Project

description: Rb3B(SeO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.28 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SeO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.
DOI: 10.17188/1705300
title: Materials Data on V3O5F 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: 10.17188/1705301
title: Materials Data on PmCdCu2 by Materials Project

description: PmCu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent Cd atoms. All Pm–Cu bond lengths are 2.93 Å. All Pm–Cd bond lengths are 3.39 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Cu–Cd bond lengths are 2.93 Å. Cd is bonded in a distorted body-centered cubic geometry to six equivalent Pm and eight equivalent Cu atoms.
DOI: 10.17188/1705302
title: Materials Data on Nd2FeCo17Si8 by Materials Project

description: Nd2FeCo17Si8 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) Nd–Si bond lengths. Fe2+ is bonded in a 12-coordinate geometry to four equivalent Co+1.41+ and four equivalent Si4- atoms. All Fe–Co bond lengths are 2.37 Å. All Fe–Si bond lengths are 2.33 Å. There are five inequivalent Co+1.41+ sites. In the first Co+1.41+ site, Co+1.41+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the second Co+1.41+ site, Co+1.41+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the third Co+1.41+ site, Co+1.41+ is bonded in a 7-coordinate geometry to one Fe2+, two equivalent Co+1.41+, and four Si4- atoms. Both Co–Co bond lengths are 2.33 Å. There are two shorter (2.47 Å) and two longer (2.53 Å) Co–Si bond lengths. In the fourth Co+1.41+ site, Co+1.41+ is bonded in a 4-coordinate geometry to two equivalent Co+1.41+ and four Si4- atoms. There are two shorter (2.47 Å) and two longer (2.54 Å) Co–Si bond lengths. In the fifth Co+1.41+ site, Co+1.41+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, one Fe2+, and eight Co+1.41+ atoms. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, nine Co+1.41+, and one Si4- atom. The Si–Si bond length is 2.80 Å.
DOI: 10.17188/1705303
title: Materials Data on Na4CoO4 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