cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708588
title: Materials Data on NaErTi2O6 by Materials Project

description: NaErTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.68 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Er3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Er3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Er3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Er3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1708589
title: Materials Data on Mn3CoO8 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: 10.17188/1708591
title: Materials Data on ZnP14Pb by Materials Project

description: ZnPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a rectangular see-saw-like geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.34–2.64 Å. Pb2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.96–3.04 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.21 Å. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.20–2.35 Å. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.21 Å. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.22 Å. In the sixth P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the eighth P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PZnP2Pb trigonal pyramids. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.
DOI: 10.17188/1708592
title: Materials Data on NaVCu3Se4 by Materials Project

description: NaVCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.74 Å. V4+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.35 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded to one Na1+, one V4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNaVCu3 trigonal bipyramids.
DOI: 10.17188/1708593
title: Materials Data on Si5O8 by Materials Project

description: Si5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded in a water-like geometry to two O atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.63 Å) and two longer (1.70 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the seventh Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the ninth Si site, Si is bonded in a water-like geometry to two O atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the tenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in an L-shaped geometry to two Si atoms. In the fourth O site, O is bonded in a linear geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in an L-shaped geometry to two Si atoms. In the eighth O site, O is bonded in an L-shaped geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1708594
title: Materials Data on CoSn3 by Materials Project

description: CoSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to one Co and eight Sn atoms. The Co–Co bond length is 2.71 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Co and three Sn atoms. There are one shorter (2.93 Å) and two longer (3.13 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.27 Å.
DOI: 10.17188/1708595
title: Materials Data on KTlSe2 by Materials Project

description: KTlSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.53 Å. Tl3+ is bonded to four equivalent Se2- atoms to form edge-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1708596
title: Materials Data on Li5Mn3Cr2O10 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: 10.17188/1708597
title: Materials Data on UC2O7 by Materials Project

description: UO3(CO2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen carbon dioxide molecules and eight UO3 clusters. In each UO3 cluster, U6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.89 Å) U–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1708598
title: Materials Data on FeH44C12(N5O8)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: 10.17188/1708599
title: Materials Data on TaOs3 by Materials Project

description: TaOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta5+ is bonded to twelve Os+1.67- atoms to form TaOs12 cuboctahedra that share corners with six equivalent TaOs12 cuboctahedra, corners with twelve OsTa4Os8 cuboctahedra, edges with eighteen OsTa4Os8 cuboctahedra, faces with eight equivalent TaOs12 cuboctahedra, and faces with twelve OsTa4Os8 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.81 Å) Ta–Os bond lengths. There are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.75–2.82 Å. In the second Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra. Both Os–Os bond lengths are 2.75 Å. In the third Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra.
DOI: 10.17188/1708600
title: Materials Data on LiCa2Pb by Materials Project

description: LiCa2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCa2Pb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ca atoms. Both Li–Ca bond lengths are 3.39 Å. Ca is bonded in a distorted linear geometry to one Li and one Pb atom. The Ca–Pb bond length is 3.13 Å. Pb is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1708601
title: Materials Data on Mn(N3O8)2 by Materials Project

description: Mn(NO6)2N2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; four nitrous acid molecules; and one Mn(NO6)2 sheet oriented in the (1, 0, 0) direction. In the Mn(NO6)2 sheet, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.10 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom. The O–O bond length is 2.39 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom. The O–O bond length is 3.02 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two O2- atoms. There is one shorter (1.29 Å) and one longer (2.38 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and three O2- atoms. There are one shorter (2.51 Å) and one longer (2.62 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ and one O2- atom. The O–O bond length is 3.04 Å. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1708602
title: Materials Data on CdH10(C2O3)4 by Materials Project

description: CdH8(CO3)2(CO)2(H(CO)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two methanol with formaldehyde molecules, and one CdH8(CO3)2 cluster. In the CdH8(CO3)2 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two H1+ atoms.
DOI: 10.17188/1708603
title: Materials Data on Li19Mn8C16(SO16)4 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: 10.17188/1708604
title: Materials Data on Ce2Ge3Rh by Materials Project

description: Ce2RhGe3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Rh and ten Ge atoms to form a mixture of edge and face-sharing CeGe10Rh2 cuboctahedra. Both Ce–Rh bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.19–3.36 Å. In the second Ce site, Ce is bonded to four equivalent Rh and eight Ge atoms to form a mixture of edge and face-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.15–3.38 Å. Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. All Ge–Ge bond lengths are 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Rh, and two equivalent Ge atoms.
DOI: 10.17188/1708606
title: Materials Data on Li2VP2O7 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: 10.17188/1708607
title: Materials Data on ErH2Cl3O13 by Materials Project

description: ErH2O13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1708608
title: Materials Data on Rb2HPd(CN)4 by Materials Project

description: Rb2PdH(CN)4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one H1+ atom. There are a spread of Rb–N bond distances ranging from 3.10–3.27 Å. The Rb–H bond length is 3.19 Å. Pd2+ is bonded in a square co-planar geometry to four C+1.75+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. H1+ is bonded in a distorted single-bond geometry to one Rb1+ atom.
DOI: 10.17188/1708609
title: Materials Data on Y by Materials Project

description: Y is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.60 Å) Y–Y bond lengths. In the second Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.60 Å) Y–Y bond lengths. In the third Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.54–3.60 Å. In the fourth Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.60 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.60 Å) Y–Y bond lengths. In the sixth Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.60 Å) Y–Y bond lengths.
DOI: 10.17188/1708610
title: Materials Data on Ta2Zn2NiO8 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: 10.17188/1708611
title: Materials Data on La2(WO4)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: 10.17188/1708612
title: Materials Data on Fe4O5F3 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