cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695214
title: Materials Data on PrInO3 by Materials Project

description: PrInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.99 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent In3+ atoms to form distorted corner-sharing OPr2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent In3+ atoms.
DOI: 10.17188/1695215
title: Materials Data on Mn(Mo3Se4)2 by Materials Project

description: Mn(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. Mn2+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Mn–Se bond distances ranging from 2.38–3.16 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Mn2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Mn2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Mn2+ atom.
DOI: 10.17188/1695216
title: Materials Data on LiFePH2O5 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: 10.17188/1695217
title: Materials Data on PAu3 by Materials Project

description: Au3P is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with fourteen equivalent AuP4Au8 cuboctahedra, edges with six equivalent PAu12 cuboctahedra, edges with twelve equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with sixteen equivalent AuP4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are two shorter (2.87 Å) and two longer (2.98 Å) Au–P bond lengths. P3- is bonded to twelve equivalent Au1+ atoms to form PAu12 cuboctahedra that share corners with six equivalent PAu12 cuboctahedra, corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eighteen equivalent AuP4Au8 cuboctahedra, faces with eight equivalent PAu12 cuboctahedra, and faces with twelve equivalent AuP4Au8 cuboctahedra.
DOI: 10.17188/1695218
title: Materials Data on Mg2V3O8 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: 10.17188/1695219
title: Materials Data on Ba2U(PO5)2 by Materials Project

description: Ba2U(PO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.30 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1695220
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to five equivalent Hf atoms to form a mixture of corner and edge-sharing MgHf5 trigonal bipyramids. There are two shorter (2.83 Å) and three longer (2.90 Å) Mg–Hf bond lengths. Hf is bonded to five equivalent Mg atoms to form a mixture of corner and edge-sharing HfMg5 trigonal bipyramids.
DOI: 10.17188/1695221
title: Materials Data on VZnPO5 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: 10.17188/1695222
title: Materials Data on MnBi2(IO)8 by Materials Project

description: Mn(O2I)4(Bi)2(I)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four bismuth molecules; eight hydriodic acid molecules; and two Mn(O2I)4 ribbons oriented in the (1, 0, 0) direction. In each Mn(O2I)4 ribbon, Mn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I+0.50+ atoms. There are one shorter (1.90 Å) and one longer (2.36 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.90 Å. There are two inequivalent I+0.50+ sites. In the first I+0.50+ site, I+0.50+ is bonded in a water-like geometry to two O2- atoms. In the second I+0.50+ site, I+0.50+ is bonded in a T-shaped geometry to three O2- atoms.
DOI: 10.17188/1695223
title: Materials Data on SbS2O9 by Materials Project

description: (Sb(SO4)2)2O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight water molecules and one Sb(SO4)2 sheet oriented in the (0, 1, 0) direction. In the Sb(SO4)2 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.51 Å. In the second Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sb and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1695224
title: Materials Data on Y2CoSi2 by Materials Project

description: Y2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.88–3.26 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with four equivalent YSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent YSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one YSi6 pentagonal pyramid. There are a spread of Y–Si bond distances ranging from 2.86–3.13 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent YSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent YSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.35–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Y3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.78 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1695225
title: Materials Data on MoH8(NO2)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: 10.17188/1695226
title: Materials Data on Eu2Co4Si3Ge by Materials Project

description: Eu2Co4GeSi3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Eu2Co4GeSi3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.12 Å. In the second Eu2+ site, Eu2+ is bonded in a body-centered cubic geometry to eight Si4- atoms. All Eu–Si bond lengths are 3.10 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Co–Si bond lengths are 2.26 Å. In the second Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.28 Å) Co–Si bond lengths. Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.78 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Co1+, and one Si4- atom. The Si–Si bond length is 2.77 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Co1+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Co1+, and one Ge4+ atom.
DOI: 10.17188/1695227
title: Materials Data on Tc3Sn by Materials Project

description: Tc3Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to twelve Tc+1.33- atoms to form a mixture of edge, corner, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.94 Å) Tc–Tc bond lengths. In the second Tc+1.33- site, Tc+1.33- is bonded to nine Tc+1.33- and three equivalent Sn4+ atoms to form TcTc9Sn3 cuboctahedra that share corners with eighteen equivalent TcTc9Sn3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.94 Å. All Tc–Sn bond lengths are 2.83 Å. Sn4+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.33- atoms.
DOI: 10.17188/1695228
title: Materials Data on NaTi3AlO8 by Materials Project

description: NaTi3AlO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Al–O bond distances ranging from 1.86–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Ti4+ and one Al3+ atom to form distorted corner-sharing OTi3Al trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.
DOI: 10.17188/1695229
title: Materials Data on Zr2Cu3Sb by Materials Project

description: Zr2Cu3Sb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Zr and two Cu atoms to form distorted ZrZr4Cu2 octahedra that share a cornercorner with one SbCu2Sb4 octahedra, corners with five ZrZr4Cu2 octahedra, edges with four equivalent ZrZr4Cu2 octahedra, and edges with eight CuZrCu4Sb octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–Zr bond lengths are 2.80 Å. There are one shorter (2.63 Å) and one longer (2.77 Å) Zr–Cu bond lengths. In the second Zr site, Zr is bonded to four equivalent Zr and two Cu atoms to form distorted ZrZr4Cu2 octahedra that share a cornercorner with one SbCu2Sb4 octahedra, corners with five ZrZr4Cu2 octahedra, edges with four equivalent ZrZr4Cu2 octahedra, and edges with eight CuZrCu4Sb octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–Zr bond lengths are 2.80 Å. There are one shorter (2.63 Å) and one longer (2.77 Å) Zr–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to one Zr, four equivalent Cu, and one Sb atom to form distorted CuZrCu4Sb octahedra that share corners with six CuZrCu4Sb octahedra, edges with four equivalent ZrZr4Cu2 octahedra, edges with four equivalent CuZrCu4Sb octahedra, and edges with four equivalent SbCu2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cu bond lengths are 2.80 Å. The Cu–Sb bond length is 2.66 Å. In the second Cu site, Cu is bonded to two Zr and four equivalent Cu atoms to form distorted CuZr2Cu4 octahedra that share corners with six CuZrCu4Sb octahedra, edges with four equivalent CuZr2Cu4 octahedra, and edges with eight ZrZr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cu bond lengths are 2.80 Å. Sb is bonded to two equivalent Cu and four equivalent Sb atoms to form SbCu2Sb4 octahedra that share corners with two ZrZr4Cu2 octahedra, corners with four equivalent SbCu2Sb4 octahedra, edges with four equivalent SbCu2Sb4 octahedra, and edges with eight equivalent CuZrCu4Sb octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 2.80 Å.
DOI: 10.17188/1695230
title: Materials Data on LiMnV(PO4)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: 10.17188/1695231
title: Materials Data on MoP(Cl3O)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: 10.17188/1695232
title: Materials Data on Na2Li(NiO2)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: 10.17188/1695233
title: Materials Data on Cs2CdBr4 by Materials Project

description: Cs2CdBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.66–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–3.78 Å. Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Cd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom.
DOI: 10.17188/1695234
title: Materials Data on Sr2H4Pd by Materials Project

description: Sr2PdH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Sr–H bond distances ranging from 2.74–2.78 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Sr–H bond distances ranging from 2.54–2.84 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.81 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Sr and one Pd atom to form a mixture of edge and corner-sharing HSr4Pd square pyramids. In the second H site, H is bonded to four Sr and one Pd atom to form a mixture of edge and corner-sharing HSr4Pd trigonal bipyramids. In the third H site, H is bonded in a 4-coordinate geometry to three Sr and one Pd atom.
DOI: 10.17188/1695235
title: Materials Data on LiMnSiO4 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: 10.17188/1695236
title: Materials Data on Li3Fe2Ni3O10 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: 10.17188/1695237
title: Materials Data on LiFeOF 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