cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716059
title: Materials Data on Mn3NbF6 by Materials Project

description: NbMn3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 2.01–2.11 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent F atoms. Both Mn–F bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent F atoms. Both Mn–F bond lengths are 2.20 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent F atoms. Both Mn–F bond lengths are 2.21 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Nb and one Mn atom. In the second F site, F is bonded in a distorted linear geometry to one Nb and one Mn atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Nb and one Mn atom.
DOI: 10.17188/1716060
title: Materials Data on Li7Fe(O2F)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: 10.17188/1716061
title: Materials Data on Y3HoC8 by Materials Project

description: HoY3C8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.44 Å) and eight longer (2.69 Å) Ho–C bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.44–2.69 Å. In the second Y3+ site, Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.45 Å) and eight longer (2.69 Å) Y–C bond lengths. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to one Ho3+, four equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.31 Å. In the second C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to five Y3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Y3+ and one C+1.50- atom. In the fourth C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to four equivalent Ho3+, one Y3+, and one C+1.50- atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1716063
title: Materials Data on SrCa7Mn8O21 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: 10.17188/1716064
title: Materials Data on Yb3DySb3 by Materials Project

description: Yb3DySb3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.38 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.39 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. Dy3+ is bonded to six Sb3- atoms to form distorted DySb6 octahedra that share corners with two equivalent DySb6 octahedra, corners with thirteen YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Dy–Sb bond distances ranging from 3.09–3.36 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.
DOI: 10.17188/1716065
title: Materials Data on Ba2V2ZnO8 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: 10.17188/1716066
title: Materials Data on KZnB(H2Cl)2 by Materials Project

description: KZnB(H2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to two H+0.50+ and five Cl1- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–Cl bond distances ranging from 3.25–3.65 Å. Zn2+ is bonded to two equivalent H+0.50+ and two Cl1- atoms to form distorted ZnH2Cl2 tetrahedra that share an edgeedge with one BH4 tetrahedra. Both Zn–H bond lengths are 1.85 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Zn–Cl bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one ZnH2Cl2 tetrahedra. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Zn2+ atom.
DOI: 10.17188/1716067
title: Materials Data on MnCoSnRh by Materials Project

description: MnRhCoSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Rh, four equivalent Co, and six equivalent Sn atoms. All Mn–Rh bond lengths are 2.67 Å. All Mn–Co bond lengths are 2.67 Å. All Mn–Sn bond lengths are 3.08 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn, six equivalent Co, and four equivalent Sn atoms. All Rh–Co bond lengths are 3.08 Å. All Rh–Sn bond lengths are 2.67 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn, six equivalent Rh, and four equivalent Sn atoms. All Co–Sn bond lengths are 2.67 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Rh, and four equivalent Co atoms.
DOI: 10.17188/1716068
title: Materials Data on Li8VO5F 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: 10.17188/1716069
title: Materials Data on NaBOF2 by Materials Project

description: NaBOF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent O2- and six F1- atoms to form NaO2F6 hexagonal bipyramids that share corners with two equivalent BO2F2 tetrahedra and edges with four BO2F2 tetrahedra. Both Na–O bond lengths are 2.40 Å. There are a spread of Na–F bond distances ranging from 2.41–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.33–2.74 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent BO2F2 tetrahedra and edges with two equivalent NaO2F6 hexagonal bipyramids. Both B–O bond lengths are 1.43 Å. Both B–F bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one NaO2F6 hexagonal bipyramid, corners with two BO2F2 tetrahedra, and an edgeedge with one NaO2F6 hexagonal bipyramid. There is one shorter (1.43 Å) and one longer (1.44 Å) B–O bond length. There is one shorter (1.46 Å) and one longer (1.49 Å) B–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one B3+ atom.
DOI: 10.17188/1716070
title: Materials Data on IrC4 by Materials Project

description: IrC(C)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction and two IrC sheets oriented in the (0, 0, 1) direction. In each C sheet, C1- is bonded in a trigonal planar geometry to three equivalent C1- atoms. All C–C bond lengths are 1.41 Å. In each IrC sheet, there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a distorted hexagonal planar geometry to six equivalent C1- atoms. There are four shorter (2.53 Å) and two longer (2.56 Å) Ir–C bond lengths. In the second Ir4+ site, Ir4+ is bonded in a distorted hexagonal planar geometry to six equivalent C1- atoms. There are two shorter (2.53 Å) and four longer (2.54 Å) Ir–C bond lengths. C1- is bonded in a distorted single-bond geometry to six Ir4+ and one C1- atom. The C–C bond length is 1.34 Å.
DOI: 10.17188/1716071
title: Materials Data on YPdAu2 by Materials Project

description: YPdAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPdAu2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.63 Å. Pd is bonded in a linear geometry to two equivalent Au atoms. Both Pd–Au bond lengths are 2.59 Å. Au is bonded in a linear geometry to one Y and one Pd atom.
DOI: 10.17188/1716072
title: Materials Data on Ba2SrTm6O12 by Materials Project

description: Ba2SrTm6O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.68 Å) and three longer (2.69 Å) Ba–O bond lengths. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.56 Å) and three longer (2.58 Å) Sr–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.25–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.23–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form distorted OSr2Tm3 square pyramids that share corners with four equivalent OSr2Tm3 square pyramids and edges with six OBa2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tm3 square pyramids.
DOI: 10.17188/1716073
title: Materials Data on CsInI3 by Materials Project

description: CsInI3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight InI6 octahedra. All Cs–I bond lengths are 4.41 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.24 Å. In the second In2+ site, In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.99 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two In2+ atoms.
DOI: 10.17188/1716074
title: Materials Data on Nd2Tl(MoO4)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: 10.17188/1716075
title: Materials Data on KNO3 by Materials Project

description: KNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom.
DOI: 10.17188/1716076
title: Materials Data on K2CoH4(I2O7)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: 10.17188/1716079
title: Materials Data on Sr3TiRuO7 by Materials Project

description: Sr3TiRuO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.97–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with thirteen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five Sr2+ and one Ti4+ atom to form distorted OSr5Ti octahedra that share corners with nine OSr5Ti octahedra and edges with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ti4+, and one Ru4+ atom to form distorted OSr4TiRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with four equivalent OSr4TiRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with twelve OSr5Ru octahedra, edges with two equivalent OSr4Ru2 octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1716080
title: Materials Data on MoP2O7 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: 10.17188/1716081
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.22 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.53 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.52 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms.
DOI: 10.17188/1716082
title: Materials Data on CeCdIn by Materials Project

description: CeCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.31 Å) and three longer (3.47 Å) Ce–Cd bond lengths. There are three shorter (3.30 Å) and three longer (3.64 Å) Ce–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.90 Å. The Cd–In bond length is 3.22 Å. In is bonded in a 10-coordinate geometry to six equivalent Ce, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.95 Å.
DOI: 10.17188/1716083
title: Materials Data on Ti2MoOs by Materials Project

description: Ti2MoOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoOs ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Os atom. The Ti–Mo bond length is 2.29 Å. The Ti–Os bond length is 2.20 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Os is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1716084
title: Materials Data on MnV3Cr2(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