cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738577
title: Materials Data on Cu3AsO7 by Materials Project

description: Cu3AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.23 Å. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one As5+ atom.
DOI: 10.17188/1738578
title: Materials Data on RbYb by Materials Project

description: RbYb is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to six equivalent Rb and six equivalent Yb atoms to form RbRb6Yb6 cuboctahedra that share corners with eighteen equivalent RbRb6Yb6 cuboctahedra, edges with six equivalent RbRb6Yb6 cuboctahedra, edges with twelve equivalent YbRb6Yb6 cuboctahedra, faces with eight equivalent RbRb6Yb6 cuboctahedra, and faces with twelve equivalent YbRb6Yb6 cuboctahedra. All Rb–Rb bond lengths are 4.26 Å. All Rb–Yb bond lengths are 4.52 Å. Yb is bonded to six equivalent Rb and six equivalent Yb atoms to form YbRb6Yb6 cuboctahedra that share corners with eighteen equivalent YbRb6Yb6 cuboctahedra, edges with six equivalent YbRb6Yb6 cuboctahedra, edges with twelve equivalent RbRb6Yb6 cuboctahedra, faces with eight equivalent YbRb6Yb6 cuboctahedra, and faces with twelve equivalent RbRb6Yb6 cuboctahedra. All Yb–Yb bond lengths are 4.26 Å.
DOI: 10.17188/1738579
title: Materials Data on CeSb3Pd by Materials Project

description: CePdSb3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.44–3.62 Å. Pd2+ is bonded in a 5-coordinate geometry to five Sb+1.67- atoms. There are one shorter (2.63 Å) and four longer (2.86 Å) Pd–Sb bond lengths. There are three inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Pd2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a distorted body-centered cubic geometry to four equivalent Ce3+ and four equivalent Sb+1.67- atoms. All Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 1-coordinate geometry to one Ce3+, one Pd2+, and four equivalent Sb+1.67- atoms.
DOI: 10.17188/1738580
title: Materials Data on Li2Nd2Ge3 by Materials Project

description: Li2Nd2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Nd and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing LiNd3Ge4 tetrahedra. There are one shorter (3.13 Å) and two longer (3.16 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.57–2.74 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.13–3.33 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.12 Å) and two longer (3.19 Å) Nd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Nd atoms.
DOI: 10.17188/1738581
title: Materials Data on KFePO4F 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: 10.17188/1738582
title: Materials Data on Mn(NiN)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: 10.17188/1738583
title: Materials Data on Li3Mn2CrO6 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: 10.17188/1738584
title: Materials Data on Cd5(SiN3)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: 10.17188/1738585
title: Materials Data on Na4ZnSe3 by Materials Project

description: Na4ZnSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.87–3.62 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.05–3.32 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.33–3.07 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.62 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two Se2- atoms. There are one shorter (2.02 Å) and one longer (3.18 Å) Na–Se bond lengths. In the sixth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) Na–Se bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Zn2+ and three Se2- atoms. The Na–Zn bond length is 2.74 Å. There are a spread of Na–Se bond distances ranging from 2.50–3.51 Å. In the eighth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 1.88–3.40 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to one Na1+ and three Se2- atoms. There are a spread of Zn–Se bond distances ranging from 1.79–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Zn–Se bond distances ranging from 1.61–2.38 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to six Na1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a distorted linear geometry to two Na1+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Na1+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Na1+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Na1+ and one Zn2+ atom.
DOI: 10.17188/1738586
title: Materials Data on La3Bi4Au3 by Materials Project

description: La3Au3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Bi atoms. All La–Au bond lengths are 3.20 Å. There are four shorter (3.57 Å) and four longer (3.66 Å) La–Bi bond lengths. Au is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Au–Bi bond lengths are 2.94 Å. Bi is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Au atoms.
DOI: 10.17188/1738587
title: Materials Data on Na5BrCl4 by Materials Project

description: Na5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.87 Å) and three longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Br bond lengths are 2.93 Å. All Na–Cl bond lengths are 2.85 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738588
title: Materials Data on Eu3Pd by Materials Project

description: Eu3Pd is H-Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted T-shaped geometry to three equivalent Eu and three equivalent Pd atoms. All Eu–Eu bond lengths are 4.11 Å. All Eu–Pd bond lengths are 2.95 Å. In the second Eu site, Eu is bonded to twelve Eu atoms to form EuEu12 cuboctahedra that share corners with six equivalent EuEu12 cuboctahedra, corners with six equivalent PdEu6 octahedra, edges with six equivalent EuEu12 cuboctahedra, edges with six equivalent PdEu6 octahedra, and faces with six equivalent EuEu12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Eu–Eu bond lengths are 4.16 Å. In the third Eu site, Eu is bonded in a distorted T-shaped geometry to three equivalent Eu and three equivalent Pd atoms. All Eu–Eu bond lengths are 4.11 Å. All Eu–Pd bond lengths are 2.95 Å. In the fourth Eu site, Eu is bonded to sixteen Eu atoms to form EuEu16 cuboctahedra that share corners with six equivalent EuEu16 cuboctahedra, corners with six equivalent PdEu6 octahedra, edges with ten equivalent EuEu16 cuboctahedra, edges with six equivalent PdEu6 octahedra, and faces with sixteen equivalent EuEu16 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Eu–Eu bond distances ranging from 4.11–8.32 Å. In the fifth Eu site, Eu is bonded in a distorted T-shaped geometry to three equivalent Eu and three equivalent Pd atoms. All Eu–Pd bond lengths are 2.95 Å. Pd is bonded to six equivalent Eu atoms to form PdEu6 octahedra that share corners with six equivalent EuEu12 cuboctahedra, edges with six equivalent EuEu12 cuboctahedra, and edges with six equivalent PdEu6 octahedra.
DOI: 10.17188/1738589
title: Materials Data on HfZrRh2 by Materials Project

description: HfZrRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfZrRh2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.34 Å. Zr is bonded in a linear geometry to two equivalent Rh atoms. Both Zr–Rh bond lengths are 2.34 Å. Rh is bonded in a linear geometry to one Hf and one Zr atom.
DOI: 10.17188/1738590
title: Materials Data on Ce2Ga2Co15 by Materials Project

description: Ce2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fifteen Co and one Ga atom. There are a spread of Ce–Co bond distances ranging from 2.91–3.19 Å. The Ce–Ga bond length is 3.04 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and two equivalent Ga atoms to form distorted CoGa2Co8 cuboctahedra that share corners with fourteen CoGa2Co8 cuboctahedra, edges with six CoGa2Co8 cuboctahedra, and faces with four equivalent CoCe3GaCo8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Ce, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. Both Co–Ga bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Ce, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoCe3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. The Co–Ga bond length is 2.61 Å. Ga is bonded in a 7-coordinate geometry to one Ce, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.60 Å.
DOI: 10.17188/1738591
title: Materials Data on Zr2PdAu by Materials Project

description: Zr2AuPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2AuPd ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Pd and one Au atom. The Zr–Pd bond length is 2.44 Å. The Zr–Au bond length is 2.77 Å. Pd is bonded in a linear geometry to two equivalent Zr atoms. Au is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1738592
title: Materials Data on HfCrCuS4 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: 10.17188/1738593
title: Materials Data on CdCl6 by Materials Project

description: CdCl6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two CdCl4 clusters. In each CdCl4 cluster, Cd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cl atoms. All Cd–Cl bond lengths are 2.46 Å. Cl is bonded in a single-bond geometry to one Cd atom.
DOI: 10.17188/1738594
title: Materials Data on Na4Zr2Ge5O17 by Materials Project

description: Na4Zr2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Zr, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the third O site, O is bonded to two equivalent Na, one Zr, and one Ge atom to form distorted edge-sharing ONa2ZrGe trigonal pyramids. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom.
DOI: 10.17188/1738595
title: Materials Data on Na4B3Cl by Materials Project

description: Na4B3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaB4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. In the second Na1+ site, Na1+ is bonded to five B1- and one Cl1- atom to form NaB5Cl octahedra that share corners with six equivalent NaB5Cl octahedra and edges with twelve NaB4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–B bond lengths are 2.77 Å. The Na–Cl bond length is 2.72 Å. In the third Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form NaB4Cl2 octahedra that share corners with six NaB4Cl2 octahedra and edges with twelve NaB5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with six equivalent BNa6 octahedra, edges with four ClNa6 octahedra, and edges with eight BNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Na bond lengths are 2.72 Å.
DOI: 10.17188/1738596
title: Materials Data on TiNi5(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: 10.17188/1738597
title: Materials Data on Li4Cr2TeWO12 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: 10.17188/1738598
title: Materials Data on LaN(ClO)4 by Materials Project

description: La(OCl2)2NO2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two nitrous acid molecules and two La(OCl2)2 ribbons oriented in the (1, 0, 0) direction. In each La(OCl2)2 ribbon, La is bonded in a 8-coordinate geometry to four equivalent O and two equivalent Cl atoms. All La–O bond lengths are 2.44 Å. Both La–Cl bond lengths are 2.82 Å. O is bonded in a distorted T-shaped geometry to two equivalent La and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one La atom.
DOI: 10.17188/1738599
title: Materials Data on Fe4Se3N2 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