cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283585
title: Materials Data on K3AsO4 by Materials Project

description: K3AsO4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.72 Å. In the third 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 2.93–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.56 Å) and one longer (2.83 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.65 Å. In the sixth 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 2.89–3.28 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one As5+ atom.
DOI: 10.17188/1283586
title: Materials Data on Ca31Sn20 by Materials Project

description: Ca31Sn20 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.14–3.48 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.26–3.68 Å. In the third Ca site, Ca is bonded to four Sn atoms to form distorted CaSn4 tetrahedra that share an edgeedge with one CaSn6 octahedra and an edgeedge with one CaSn4 tetrahedra. There are two shorter (3.28 Å) and two longer (3.29 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share an edgeedge with one CaSn6 octahedra and an edgeedge with one CaSn4 tetrahedra. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.22–3.53 Å. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.06 Å) and two longer (3.30 Å) Ca–Sn bond lengths. In the seventh Ca site, Ca is bonded to four equivalent Sn atoms to form distorted edge-sharing CaSn4 tetrahedra. All Ca–Sn bond lengths are 3.19 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca atoms. In the fourth Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ca and one Sn atom. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms.
DOI: 10.17188/1283587
title: Materials Data on Hg2N2O3 by Materials Project

description: Hg10N8O9(NO3)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of eight nitric acid molecules and one Hg10N8O9 framework. In the Hg10N8O9 framework, there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two equivalent N1+ and one O2- atom. Both Hg–N bond lengths are 2.08 Å. The Hg–O bond length is 2.96 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N1+ atoms. Both Hg–N bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent N1+ atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Hg–N bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two N1+ and two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–N bond lengths. There are one shorter (2.82 Å) and one longer (2.98 Å) Hg–O bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two N1+ atoms. Both Hg–N bond lengths are 2.09 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N1+ atoms. Both Hg–N bond lengths are 2.09 Å. There are five inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N1+ site, N1+ is bonded to four Hg2+ atoms to form corner-sharing NHg4 tetrahedra. In the third N1+ site, N1+ is bonded to four Hg2+ atoms to form corner-sharing NHg4 tetrahedra. In the fourth N1+ site, N1+ is bonded to four Hg2+ atoms to form corner-sharing NHg4 tetrahedra. In the fifth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1283589
title: Materials Data on Re(Se2Cl3)2 by Materials Project

description: Re(Se2Cl3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Re6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Re–Cl bond distances ranging from 2.34–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Se–Se bond lengths. There are one shorter (3.05 Å) and one longer (3.10 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a 7-coordinate geometry to two equivalent Se and five Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.24–3.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and two Se atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and two Se atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and three equivalent Se atoms.
DOI: 10.17188/1283590
title: Materials Data on Mo2NCl8 by Materials Project

description: Mo2NCl8 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Mo2NCl8 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.11 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.12 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo+5.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Mo+5.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom.
DOI: 10.17188/1283595
title: Materials Data on Bi17P5Pb5O43 (SG:8) 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: 10.17188/1283599
title: Materials Data on CdHg3C6S6(N3Cl)2 by Materials Project

description: Hg3CdCl2(SCN)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–S bond lengths. There are one shorter (2.73 Å) and one longer (2.85 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Hg–S bond lengths. There are one shorter (2.79 Å) and one longer (2.84 Å) Hg–Cl bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Cd–N bond lengths. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.35 Å) and three longer (2.38 Å) Cd–N bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.
DOI: 10.17188/1283600
title: Materials Data on Ge4Se9 by Materials Project

description: Ge4Se9 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two Ge4Se9 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.40 Å. In the second Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.41 Å) Ge–Se bond lengths. In the third Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. In the fourth Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in an L-shaped geometry to two Ge3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in an L-shaped geometry to two Ge3+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Ge3+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Ge3+ atom.
DOI: 10.17188/1283601
title: Materials Data on LaSb(SBr)2 by Materials Project

description: LaSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LaSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–Br bond distances ranging from 3.11–3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. There are a spread of La–Br bond distances ranging from 3.12–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three La3+ and one Sb3+ atom to form distorted corner-sharing SLa3Sb tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two La3+ atoms.
DOI: 10.17188/1283602
title: Materials Data on Mn4Si7 by Materials Project

description: Mn4Si7 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Mn–Si bond lengths. In the second Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.35–2.45 Å. In the third Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.54 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.58 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.76 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 2-coordinate geometry to five Mn3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms.
DOI: 10.17188/1283603
title: Materials Data on Nb6Tl3SBr17 by Materials Project

description: Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–3.26 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.61–2.85 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. The Nb–S bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.55–2.86 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.19–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.53–3.98 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and two Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1283606
title: Materials Data on Er2(SO4)3 (SG:60) 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