cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269740
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269741
title: Materials Data on Cu3Se2(ClO3)2 by Materials Project

description: Cu3(SeO3)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(SeO3)2Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. The Cu–Cl bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1269742
title: Materials Data on Te2Xe(OF5)2 by Materials Project

description: Xe(OTeF5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Xe(OTeF5)2 clusters. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.19 Å. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1269743
title: Materials Data on HgSeO3 by Materials Project

description: HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgSeO3 ribbons oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se4+ atom.
DOI: 10.17188/1269744
title: Materials Data on Cu6GeWS8 by Materials Project

description: WCu6GeS8 is Stannite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to four S2- atoms to form WS4 tetrahedra that share edges with six CuS4 tetrahedra. All W–S bond lengths are 2.27 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.34 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.29 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the third S2- site, S2- is bonded to one W6+ and three Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six SCu3Ge tetrahedra and edges with three SCu3W tetrahedra. In the fourth S2- site, S2- is bonded to one W6+ and three equivalent Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six equivalent SCu3Ge tetrahedra and edges with three equivalent SCu3W tetrahedra.
DOI: 10.17188/1269745
title: Materials Data on KCa12Si4S2O26F by Materials Project

description: KCa12Si4S2O26F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.93 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, an edgeedge with one SO4 tetrahedra, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. The Ca–F bond length is 2.40 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO7 pentagonal bipyramids. There is three shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and edges with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with three equivalent OCa6 octahedra and corners with three equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ca2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with three equivalent OCa3Si tetrahedra, corners with three equivalent OCa3Si trigonal pyramids, and a faceface with one FCa6 octahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. F1- is bonded to six equivalent Ca2+ atoms to form FCa6 octahedra that share corners with six equivalent OCa3Si trigonal pyramids and faces with two equivalent OCa6 octahedra.
DOI: 10.17188/1269746
title: Materials Data on KTeO2F by Materials Project

description: KTeO2F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to three O2- and three F1- atoms. There are two shorter (2.67 Å) and one longer (3.05 Å) K–O bond lengths. There are two shorter (2.60 Å) and one longer (2.71 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. There are one shorter (2.83 Å) and one longer (3.00 Å) K–F bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.90 Å. The Te–F bond length is 2.15 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. The Te–F bond length is 2.14 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. The Te–F bond length is 2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom.
DOI: 10.17188/1269747
title: Materials Data on KSmPdO3 by Materials Project

description: KSmPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.58 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Sm3+, and one Pd2+ atom to form distorted OK2Sm3Pd octahedra that share corners with five equivalent OK3Sm2Pd octahedra and edges with eight OK2Sm3Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Sm3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Sm2Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Pd2+ atoms.
DOI: 10.17188/1269748
title: Materials Data on AlTlF4 by Materials Project

description: TlAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.98 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There is two shorter (1.80 Å) and four longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1269752
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269753
title: Materials Data on K2Be(CO2)4 by Materials Project

description: K2Be(CO2)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.99 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. All Be–O bond lengths are 1.64 Å. There are three 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 (1.23 Å) and one longer (1.31 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. In the third 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Be2+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Be2+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Be2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom.
DOI: 10.17188/1269754
title: Materials Data on H7C(NO)3 by Materials Project

description: CH3NH2NH2NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four methylamine molecules, and four nitric acid molecules.
DOI: 10.17188/1269755
title: Materials Data on K2UCu3S5 by Materials Project

description: K2UCu3S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with two equivalent KS7 pentagonal bipyramids, corners with nine CuS4 tetrahedra, edges with three equivalent US6 octahedra, edges with three equivalent KS7 pentagonal bipyramids, edges with four CuS4 tetrahedra, and faces with two equivalent KS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of K–S bond distances ranging from 3.25–3.32 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with four equivalent KS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent US6 octahedra, edges with six equivalent KS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.60 Å) and four longer (2.68 Å) U–S bond lengths. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent US6 octahedra, corners with eight equivalent KS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.36 Å) and two longer (2.41 Å) Cu–S bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent KS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent US6 octahedra, edges with three equivalent KS7 pentagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, one U4+, and three Cu+1.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U4+, and one Cu+1.33+ atom. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.33+ atoms.
DOI: 10.17188/1269756
title: Materials Data on HgINO3 by Materials Project

description: HgNO3I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two HgNO3I sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four O2- and two equivalent I1- atoms to form distorted corner-sharing HgI2O4 pentagonal pyramids. There are two shorter (2.61 Å) and two longer (2.75 Å) Hg–O bond lengths. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–I bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N5+ atom. I1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1269757
title: Materials Data on Tl2CS3 (SG:15) 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: 10.17188/1269759
title: Materials Data on KVF3 by Materials Project

description: KVF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent VF6 octahedra. All K–F bond lengths are 2.99 Å. V2+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent V2+ atoms.
DOI: 10.17188/1269761
title: Materials Data on MoF6 by Materials Project

description: MoF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six F1- atoms. All Mo–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1269762
title: Materials Data on RbSb2F7 by Materials Project

description: RbSb2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.71 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.97–2.58 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and two Sb3+ atoms.
DOI: 10.17188/1269763
title: Materials Data on TbCu(MoO4)2 (SG:61) 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