cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681960
title: Materials Data on YSiPd by Materials Project

description: YPdSi crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Pd and six equivalent Si atoms. There are a spread of Y–Pd bond distances ranging from 3.05–3.17 Å. There are a spread of Y–Si bond distances ranging from 3.00–3.34 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Y, one Pd, and three equivalent Si atoms. The Pd–Pd bond length is 2.95 Å. There are two shorter (2.48 Å) and one longer (2.70 Å) Pd–Si bond lengths. Si is bonded in a 10-coordinate geometry to six equivalent Y, three equivalent Pd, and one Si atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1681961
title: Materials Data on CrWO3 by Materials Project

description: WCrO3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three WCrO3 sheets oriented in the (0, 0, 1) direction. W3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All W–O bond lengths are 1.81 Å. Cr3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cr–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to one W3+ and one Cr3+ atom.
DOI: 10.17188/1681962
title: Materials Data on Ce2B4(IrRh)3 by Materials Project

description: Ce2B4(IrRh)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, six Ir, six Rh, and six B atoms. Both Ce–Ce bond lengths are 3.10 Å. There are two shorter (3.16 Å) and four longer (3.17 Å) Ce–Ir bond lengths. All Ce–Rh bond lengths are 3.16 Å. There are three shorter (3.18 Å) and three longer (3.19 Å) Ce–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four B atoms. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce, four Ir, and two equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce, two equivalent Ir, and four Rh atoms.
DOI: 10.17188/1681963
title: Materials Data on SrLiCrF6 by Materials Project

description: LiSrCrF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.08 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. All Sr–F bond lengths are 2.46 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Cr3+ atom.
DOI: 10.17188/1681964
title: Materials Data on Tb3Ni7B2 by Materials Project

description: Tb3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to one Tb and twelve Ni atoms. The Tb–Tb bond length is 3.14 Å. There are a spread of Tb–Ni bond distances ranging from 2.96–3.05 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Tb and twelve Ni atoms. The Tb–Tb bond length is 3.14 Å. There are a spread of Tb–Ni bond distances ranging from 2.96–3.05 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to one Tb and twelve Ni atoms. The Tb–Tb bond length is 3.14 Å. There are a spread of Tb–Ni bond distances ranging from 2.96–3.05 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to two Tb, twelve equivalent Ni, and six B atoms. All Tb–Ni bond lengths are 2.92 Å. All Tb–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Tb, one Ni, and two B atoms. The Ni–Ni bond length is 2.59 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Tb and six equivalent Ni atoms to form edge-sharing NiTb6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.
DOI: 10.17188/1681965
title: Materials Data on Mg4SiN4 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: 10.17188/1681966
title: Materials Data on K3Fe(CO2)6 by Materials Project

description: K3Fe(CO2)6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. In the third K1+ site, K1+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All K–O bond lengths are 2.59 Å. Fe3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one C3+ atom.
DOI: 10.17188/1681967
title: Materials Data on Y2CrFeO6 by Materials Project

description: Y2CrFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+, one Cr3+, and one Fe3+ atom to form distorted corner-sharing OY2CrFe trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Cr3+, and one Fe3+ atom.
DOI: 10.17188/1681968
title: Materials Data on LiV3O4 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: 10.17188/1681969
title: Materials Data on Li5Fe3(SbO5)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: 10.17188/1681970
title: Materials Data on CaFeP2O7 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: 10.17188/1681971
title: Materials Data on Cd(CoN)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: 10.17188/1681972
title: Materials Data on BeOsO3 by Materials Project

description: BeOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent OsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.72 Å. Os4+ is bonded to twelve equivalent O2- atoms to form OsO12 cuboctahedra that share corners with twelve equivalent OsO12 cuboctahedra, faces with six equivalent OsO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Os–O bond lengths are 2.43 Å. O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Os4+ atoms.
DOI: 10.17188/1681973
title: Materials Data on Sr(TbS2)2 by Materials Project

description: Sr(TbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.32 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Tb–S bond distances ranging from 2.73–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Tb–S bond distances ranging from 2.70–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form distorted edge-sharing SSr2Tb3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Tb3+ atoms.
DOI: 10.17188/1681974
title: Materials Data on NdIn2Cl5 by Materials Project

description: NdIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.78–2.87 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.31 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nd3+ and two equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nd3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nd3+ and four equivalent In1+ atoms.
DOI: 10.17188/1681976
title: Materials Data on Li5Co3(SnO5)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: 10.17188/1681977
title: Materials Data on Mg3Sb by Materials Project

description: Mg3Sb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Sb atoms. All Mg–Mg bond lengths are 3.24 Å. All Mg–Sb bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with twelve equivalent MgMg8Sb4 cuboctahedra, edges with eight equivalent MgMg8Sb4 cuboctahedra, edges with eight equivalent SbMg12 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with ten equivalent MgMg8Sb4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Sb bond lengths are 3.24 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, edges with eight equivalent SbMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with eight equivalent MgMg8Sb4 cuboctahedra.
DOI: 10.17188/1681978
title: Materials Data on Sr11(CN5)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: 10.17188/1681980
title: Materials Data on Li3Cr(CoO3)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: 10.17188/1681981
title: Materials Data on Sm2MgPd2 by Materials Project

description: Sm2Pd2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 3.07 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.93 Å) and four longer (3.07 Å) Sm–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg and six equivalent Sm atoms.
DOI: 10.17188/1681982
title: Materials Data on V2P2O9 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: 10.17188/1681983
title: Materials Data on RbP2(HO2)3 by Materials Project

description: RbP2(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to one H+0.33+ and nine O2- atoms. The Rb–H bond length is 3.10 Å. There are a spread of Rb–O bond distances ranging from 3.05–3.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H+0.33+ atom.
DOI: 10.17188/1681984
title: Materials Data on Ba3GaAs3 by Materials Project

description: Ba3GaAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with five equivalent BaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight BaAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ba–As bond distances ranging from 3.38–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with five equivalent BaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight BaAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ba–As bond distances ranging from 3.37–3.67 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.33–3.56 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight BaAs6 octahedra, an edgeedge with one GaAs4 tetrahedra, and faces with two BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Ga–As bond distances ranging from 2.56–2.59 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.
DOI: 10.17188/1681985
title: Materials Data on Ho2MgGa by Materials Project

description: MgHo2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. All Mg–Ho bond lengths are 3.15 Å. Ho is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Ho–Ga bond lengths are 3.15 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1681986
title: Materials Data on CrAgS2 by Materials Project

description: AgCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.39 Å) and three longer (2.49 Å) Cr–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.46 Å) and three longer (2.72 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1681987
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) is Protactinium-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Hf atoms. All Mg–Mg bond lengths are 3.03 Å. There are one shorter (3.07 Å) and three longer (3.17 Å) Mg–Hf bond lengths. Hf is bonded in a 10-coordinate geometry to four equivalent Mg and six equivalent Hf atoms. All Hf–Hf bond lengths are 3.03 Å.
DOI: 10.17188/1681988
title: Materials Data on GaReGe2 by Materials Project

description: ReGaGe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ReGaGe2 ribbons oriented in the (1, 0, 0) direction. Re is bonded in a linear geometry to two equivalent Ge atoms. Both Re–Ge bond lengths are 2.34 Å. Ga is bonded in a linear geometry to two equivalent Ge atoms. Both Ga–Ge bond lengths are 2.31 Å. Ge is bonded in a linear geometry to one Re and one Ga atom.
DOI: 10.17188/1681989
title: Materials Data on Na3GaN2 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