cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288320
title: Materials Data on NaMn6Al3H42(SO19)2 by Materials Project

description: Na(H2O)6(Mn2Al(HO)6)3(H2O)6(SO4)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three sodium;hexahydrate molecules; six sulfuric acid molecules; eighteen water molecules; and three Mn2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mn2Al(HO)6 sheet, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. All Al–O bond lengths are 1.93 Å. There are three 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third 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 three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom.
DOI: 10.17188/1288322
title: Materials Data on CoHRu(CO)6 by Materials Project

description: RuCoH(CO)2(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four RuCoH(CO)2 clusters. In each RuCoH(CO)2 cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one H1+ atom. The Ru–H bond length is 1.79 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Ru–H bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted T-shaped geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Co–C bond length. The Co–H bond length is 1.71 Å. In the second Co1+ site, Co1+ is bonded in a 3-coordinate geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.78 Å) Co–C bond length. The Co–H bond length is 1.75 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru2+ atoms. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ru2+ and two Co1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1288326
title: Materials Data on NaFeP3H7O13 (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
DOI: 10.17188/1288327
title: Materials Data on MoH12N3O3F5 by Materials Project

description: MoO3F4N3H12F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight MoO3F4 clusters and eight N3H12F clusters. In each MoO3F4 cluster, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are a spread of Mo–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one O2-, and one F1- atom. The O–O bond length is 1.45 Å. The O–F bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. 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 distorted single-bond geometry to one Mo6+ and one O2- 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 2-coordinate geometry to one Mo6+ atom. In each N3H12F cluster, there are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the third N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.58 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.68 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. F1- is bonded in a 2-coordinate geometry to three H1+ atoms.
DOI: 10.17188/1288328
title: Materials Data on RbVH24(SO10)2 by Materials Project

description: RbVH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.15 Å) and six longer (3.48 Å) Rb–O bond lengths. V5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All V–O bond lengths are 2.02 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one RbO12 cuboctahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one H1+, and one S5+ atom.
DOI: 10.17188/1288329
title: Materials Data on NiH24C2S2(N3O7)2 by Materials Project

description: Ni(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules, two nsvfpfuroxfzjs-uhfffaoysa-n molecules, and four sulfuric acid molecules.
DOI: 10.17188/1288333
title: Materials Data on MnH12C2NCl3O2 by Materials Project

description: MnC2NH10O2Cl(HCl)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules and four MnC2NH10O2Cl clusters. In each MnC2NH10O2Cl cluster, Mn2+ is bonded in a 3-coordinate geometry to two equivalent H1+, two equivalent O2-, and one Cl1- atom. Both Mn–H bond lengths are 2.22 Å. Both Mn–O bond lengths are 1.70 Å. The Mn–Cl bond length is 2.19 Å. C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two equivalent H1+ atoms. Both N–H bond lengths are 1.08 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Mn2+ and one H1+ atom. The H–H bond length is 0.76 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.60 Å. O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1288336
title: Materials Data on ZrH8(NF3)2 by Materials Project

description: (NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.00–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.38 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.28 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1288337
title: Materials Data on SiMo12H24C6N3O40 by Materials Project

description: SiMo12O40((CH3)2NH2)3 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen dimethylazanium molecules and six SiMo12O40 clusters. In each SiMo12O40 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.37 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.64 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Mo and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to three Mo and one Si atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1288338
title: Materials Data on Mo2AsH18C6NO12 (SG:14) 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: 10.17188/1288339
title: Materials Data on Mo2H5C5N3O14 by Materials Project

description: Mo2C5N3H5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent NO6 pentagonal pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one NO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.29 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six O2- atoms to form distorted NO6 pentagonal pyramids that share corners with two equivalent MoO6 octahedra and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–77°. There are a spread of N–O bond distances ranging from 2.78–3.22 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.20 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent N3- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one C4+, and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one C4+, and one N3- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one N3- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one C4+, and one N3- atom.
DOI: 10.17188/1288340
title: Materials Data on Ni5SbH17C15NO9 (SG: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: 10.17188/1288341
title: Materials Data on Cr3H24C8(NO5)2 by Materials Project

description: Cr3O10(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.75 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.
DOI: 10.17188/1288342
title: Materials Data on Sr8Nd2Fe5(MoO6)5 (SG:14) 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: 10.17188/1288343
title: Materials Data on PuCoH24C4N6O13 by Materials Project

description: PuO2Co(NH3)2(NH3)3(CO2)3H2CO3NH7O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two ammonia dihydrate molecules, six formic acid molecules, two monohydrate methylene glycol molecules, two plutonium;dihydrate molecules, and two Co(NH3)2 clusters. In each Co(NH3)2 cluster, Co1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. N3- is bonded in a 1-coordinate geometry to one Co1+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.83–1.45 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1288344
title: Materials Data on Cs2Se3 by Materials Project

description: Cs2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.83 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.20 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to six Cs and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Cs and two equivalent Se atoms.
DOI: 10.17188/1288345
title: Materials Data on Ca3Y9Al18CrSiO48 (SG:1) 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: 10.17188/1288347
title: Materials Data on Na2TiCr(PO4)3 (SG:5) 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: 10.17188/1288348
title: Materials Data on Fe3P2H6O11 (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
DOI: 10.17188/1288349
title: Materials Data on Na5CaAl5Fe(SiO3)12 (SG:5) 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