cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700719
title: Materials Data on Dy2CuAg3 by Materials Project

description: Dy2Ag3Cu is Titanium Disilicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted q6 geometry to six Ag and four equivalent Cu atoms. There are a spread of Dy–Ag bond distances ranging from 2.86–3.07 Å. All Dy–Cu bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a distorted q6 geometry to nine Ag and one Cu atom. There are four shorter (3.03 Å) and five longer (3.08 Å) Dy–Ag bond lengths. The Dy–Cu bond length is 2.97 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to five Dy and four equivalent Ag atoms. All Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to five Dy and four equivalent Cu atoms. All Ag–Cu bond lengths are 3.00 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to five Dy, four equivalent Ag, and one Cu atom. The Ag–Cu bond length is 3.00 Å. Cu is bonded in a 10-coordinate geometry to five Dy and five Ag atoms.
DOI: 10.17188/1700720
title: Materials Data on SrCeMg14 by Materials Project

description: SrMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.27–3.45 Å. Both Sr–Ce bond lengths are 3.53 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with four equivalent MgMg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with four equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.39 Å. There are one shorter (3.25 Å) and one longer (3.36 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.45 Å. The Mg–Ce bond length is 3.39 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and one Ce atom. The Mg–Ce bond length is 3.33 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Sr and nine Mg atoms. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra.
DOI: 10.17188/1700721
title: Materials Data on UInCu5 by Materials Project

description: UCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of U–Cu bond distances ranging from 2.92–3.43 Å. There are a spread of U–In bond distances ranging from 3.31–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, five Cu, and one In atom. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. The Cu–In bond length is 2.85 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent U, four Cu, and three equivalent In atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and two longer (3.02 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three equivalent U, seven Cu, and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing CuU3In2Cu7 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. Both Cu–In bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded to three equivalent U, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuU3In2Cu7 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cu–Cu bond lengths. Both Cu–In bond lengths are 2.82 Å. In is bonded in a 1-coordinate geometry to four equivalent U and ten Cu atoms.
DOI: 10.17188/1700723
title: Materials Data on V2PbO6 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: 10.17188/1700724
title: Materials Data on ThSi3Ir by Materials Project

description: ThIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.39 Å) Th–Ir bond lengths. There are a spread of Th–Si bond distances ranging from 3.13–3.36 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.38 Å) and four longer (2.40 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Th, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Th, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1700725
title: Materials Data on LiCaHg2 by Materials Project

description: LiCaHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCaHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.77 Å. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.37 Å. Hg is bonded in a linear geometry to one Li and one Ca atom.
DOI: 10.17188/1700726
title: Materials Data on PbC6S6N12(ClO4)2 by Materials Project

description: PbC6(N2S)6(ClO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one PbC6(N2S)6 cluster. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the PbC6(N2S)6 cluster, Pb2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to two N+0.33+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted linear geometry to two N+0.33+ atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33+ and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. There are six inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a distorted water-like geometry to one C4+ and one S2- atom. The N–S bond length is 2.35 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one C4+ atom. In the sixth N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two N+0.33+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and one N+0.33+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom.
DOI: 10.17188/1700727
title: Materials Data on Nd2FeGe4 by Materials Project

description: Nd2FeGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to one Fe and ten Ge atoms. The Nd–Fe bond length is 3.24 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.28 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.15–3.30 Å. Fe is bonded in a 5-coordinate geometry to one Nd and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.31–2.36 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Nd and two equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Nd and two equivalent Fe atoms.
DOI: 10.17188/1700730
title: Materials Data on PmHoIr2 by Materials Project

description: HoPmIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 3.01 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.01 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pm atoms.
DOI: 10.17188/1700733
title: Materials Data on Pr3(GaNi)2 by Materials Project

description: Pr3(NiGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Ni and five Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.83–3.32 Å. There are a spread of Pr–Ga bond distances ranging from 3.12–3.45 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Ni and five Ga atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Pr–Ni bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Ga atoms. The Ni–Ni bond length is 2.70 Å. There are one shorter (2.52 Å) and two longer (2.60 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the second Ga site, Ga is bonded to eight Pr and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing GaPr8Ni4 cuboctahedra.
DOI: 10.17188/1700734
title: Materials Data on NiPO4 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: 10.17188/1700735
title: Materials Data on V5Te(PO4)6 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: 10.17188/1700736
title: Materials Data on K2Sr3Mn2(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: 10.17188/1700737
title: Materials Data on NaCrH22N6(Cl2O)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: 10.17188/1700740
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to five equivalent Mg and five equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 Å. There are a spread of Mg–Sb bond distances ranging from 3.10–3.37 Å. Sb is bonded in a distorted q6 geometry to ten equivalent Mg atoms.
DOI: 10.17188/1700741
title: Materials Data on Ce2In8Ir by Materials Project

description: Ce2IrIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with eight equivalent CeIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with five equivalent CeIn12 cuboctahedra, and faces with eight InCe4In8 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.29–3.41 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.81 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.32 Å. In the second In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with eight equivalent InCe4In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with nine InCe4In8 cuboctahedra. All In–In bond lengths are 3.38 Å. In the third In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.36 Å.
DOI: 10.17188/1700742
title: Materials Data on Rb2Sn3(SbS5)2 by Materials Project

description: Rb2Sn3(SbS5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–4.01 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share an edgeedge with one SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.42–2.97 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+, one Sn4+, and one Sb3+ atom to form distorted corner-sharing SRb2SnSb trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Sn4+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1700743
title: Materials Data on UC4O7 by Materials Project

description: UC4O7 is Magnesium structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four UC4O7 clusters. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.59 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1700744
title: Materials Data on Li4Ti2Nb3Cr3O16 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: 10.17188/1700745
title: Materials Data on MnH14C8(NO3)2 by Materials Project

description: MnC8H14(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two MnC8H14(NO3)2 ribbons oriented in the (0, 1, 0) direction. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.21 Å) and two longer (2.24 Å) Mn–O bond lengths. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to three C+0.25+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+0.25+ atom.
DOI: 10.17188/1700746
title: Materials Data on Ca2ZnSn by Materials Project

description: Ca2ZnSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnSn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Zn and one Sn atom. The Ca–Zn bond length is 3.21 Å. The Ca–Sn bond length is 2.99 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. Sn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1700747
title: Materials Data on Er2CoIr by Materials Project

description: Er2IrCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Co atoms. All Er–Ir bond lengths are 2.91 Å. All Er–Co bond lengths are 2.91 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1700748
title: Materials Data on LiSbN2 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