cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740286
title: Materials Data on NbNi2 by Materials Project

description: Ni2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.
DOI: 10.5281/zenodo.4478894
title: Doctoral Studies as part of an Innovative Training Network (ITN): Early Stage Researcher (ESR) experiences - supplemental material & data

description: Table and data repository for the manuscript "Doctoral Studies as part of an Innovative Training Network (ITN): Early Stage Researcher (ESR) experiences" <strong>Supplemental Tables:</strong> table1_ESIT Project Table table2_TIN-ACT Project Table table3_ITN_tinnitus table4_ITN_other table5_Individual PhDs <strong>Individual-level and de-identified survey data (raw data):</strong> raw_data_ITN_tinnitus (survey results from PhDs as part of an ITN with a focus on tinnitus) raw_data_ITN_other (survey results from PhDs associated to ITNs with another focus) raw_data_Individual_Phds (survey results from PhDs not part of an ITN)
DOI: 10.17188/1740287
title: Materials Data on InNi3N by Materials Project

description: InNNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Ni–In bond lengths are 2.74 Å. Both Ni–N bond lengths are 1.94 Å. In is bonded to twelve equivalent Ni atoms to form InNi12 cuboctahedra that share corners with twelve equivalent InNi12 cuboctahedra, faces with six equivalent InNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent InNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740288
title: Materials Data on Ba2SmOsO6 by Materials Project

description: Ba2SmOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 3.03 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.29 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Os5+ atom.
DOI: 10.17188/1740289
title: Materials Data on LiNbCoO4 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: 10.17188/1740290
title: Materials Data on Na3B by Materials Project

description: Na3B is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent B3- atoms to form a mixture of edge, face, and corner-sharing NaNa4B4 tetrahedra. All Na–Na bond lengths are 3.04 Å. All Na–B bond lengths are 3.04 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. B3- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1740291
title: Materials Data on Li5Nb2V5O12 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: 10.17188/1740292
title: Materials Data on MnV2Ru by Materials Project

description: V2MnRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms. All V–Mn bond lengths are 2.55 Å. All V–Ru bond lengths are 2.55 Å. Mn is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Ru atoms. All Mn–Ru bond lengths are 2.95 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Mn atoms.
DOI: 10.17188/1740293
title: Materials Data on Sr4Y2Fe2Cu4O15 by Materials Project

description: Sr4Y2Fe2Cu4O15 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.07 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.51 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids and corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms to form distorted corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Cu+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1740294
title: Materials Data on LiMnV(PO4)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: 10.17188/1740295
title: Materials Data on Pt(I3N)2 by Materials Project

description: PtI6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PtI6 clusters. In each PtI6 cluster, Pt4+ is bonded in an octahedral geometry to six equivalent I1- atoms. All Pt–I bond lengths are 2.67 Å. I1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1740296
title: Materials Data on Ta2ReNi by Materials Project

description: Ta2ReNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReNi ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Ni atom. The Ta–Re bond length is 2.28 Å. The Ta–Ni bond length is 2.34 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Ni is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1740297
title: Materials Data on V2O5 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: 10.17188/1740298
title: Materials Data on Y4Mn13Si2(SbO14)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: 10.17188/1740299
title: Materials Data on Bi4Au by Materials Project

description: AuBi4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight AuBi4 clusters. Au is bonded in a tetrahedral geometry to four equivalent Bi atoms. All Au–Bi bond lengths are 2.76 Å. Bi is bonded in a single-bond geometry to one Au atom.
DOI: 10.17188/1740300
title: Materials Data on La2AgHg by Materials Project

description: La2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All La–Ag bond lengths are 3.36 Å. All La–Hg bond lengths are 3.36 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent La atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1740301
title: Materials Data on SrTiFe4Bi4O15 by Materials Project

description: SrTiFe4Bi4O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.20 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Fe3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Bi3+ atom.
DOI: 10.17188/1740303
title: Materials Data on Cs2Mn2Cr3O12 by Materials Project

description: Cs2Cr3Mn2O12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.50 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cr6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Cr6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Cr6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Cr6+, and one Mn2+ atom.
DOI: 10.17188/1740304
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: 10.17188/1740305
title: Materials Data on MnBiAsO5 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: 10.17188/1740306
title: Materials Data on MnFe2(PO8)2 by Materials Project

description: MnFe2(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one MnFe2(PO7)2 framework. In the MnFe2(PO7)2 framework, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with two PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.81 Å) Mn–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.31 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.25 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom.
DOI: 10.17188/1740307
title: Materials Data on Mg11(Fe15O28)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: 10.17188/1740308
title: Materials Data on LiVSiO4 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: 10.17188/1740309
title: Materials Data on Na3Si by Materials Project

description: Na3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NaNa4Si4 tetrahedra. All Na–Na bond lengths are 3.17 Å. All Na–Si bond lengths are 3.17 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1740310
title: Materials Data on Li2TiFe3O8 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: 10.17188/1740311
title: Materials Data on Yb2ZnTe2(SO7)2 by Materials Project

description: Yb2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.32–2.63 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.22 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.95 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+, one Zn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one S6+ atom.
DOI: 10.17188/1740312
title: Materials Data on Li2MnCoO4 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: 10.17188/1740313
title: Materials Data on Li8V3P8O29 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