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Title: Materials Data on Ti24Ga5S48 by Materials Project

Abstract

Ti24Ga5S48 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eighteen inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.54 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.35–2.56 Å. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6more » octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.52 Å. In the sixth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the seventh Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the eighth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.35–2.58 Å. In the ninth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the tenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.58 Å. In the eleventh Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the twelfth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the thirteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fourteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the sixteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. In the seventeenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. In the eighteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.31 Å) and one longer (2.32 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. All Ga–S bond lengths are 2.31 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ga–S bond lengths are 2.31 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.38+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the eighth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.38+ atoms. In the tenth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.38+ and one Ga3+ atom. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the seventeenth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.38+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-first S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga trigonal pyramids. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-third S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-fifth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the twenty-sixth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-ninth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the thirty-first S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-second S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the thirty-fourth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-fifth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-sixth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686174
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti24Ga5S48; Ga-S-Ti
OSTI Identifier:
1284299
DOI:
10.17188/1284299

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti24Ga5S48 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1284299.
Persson, Kristin, & Project, Materials. Materials Data on Ti24Ga5S48 by Materials Project. United States. doi:10.17188/1284299.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on Ti24Ga5S48 by Materials Project". United States. doi:10.17188/1284299. https://www.osti.gov/servlets/purl/1284299. Pub date:Fri Nov 15 00:00:00 EST 2013
@article{osti_1284299,
title = {Materials Data on Ti24Ga5S48 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti24Ga5S48 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eighteen inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.54 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.35–2.56 Å. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.52 Å. In the sixth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the seventh Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the eighth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.35–2.58 Å. In the ninth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the tenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.58 Å. In the eleventh Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the twelfth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the thirteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fourteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. In the sixteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. In the seventeenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. In the eighteenth Ti+3.38+ site, Ti+3.38+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three GaS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.57 Å) Ti–S bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.31 Å) and one longer (2.32 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. All Ga–S bond lengths are 2.31 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ga–S bond lengths are 2.31 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.38+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the eighth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.38+ atoms. In the tenth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.38+ and one Ga3+ atom. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.38+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the seventeenth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.38+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-first S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga trigonal pyramids. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-third S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-fifth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the twenty-sixth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the twenty-ninth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the thirty-first S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-second S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.38+ atoms. In the thirty-fourth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-fifth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra. In the thirty-sixth S2- site, S2- is bonded to three Ti+3.38+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi3Ga tetrahedra.},
doi = {10.17188/1284299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {11}
}

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