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{
"id": "jvasp-116688",
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{
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{
"id": "jvasp-116983",
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{
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"structure_string": "Y6 Cu2 Si2 S14\n1.0\n4.944222 -8.563643 -0.000000\n4.944222 8.563643 0.000000\n0.000000 -0.000000 5.685983\nY Cu Si S\n6 2 2 14\ndirect\n0.770874 0.128387 0.743308 Y\n0.229126 0.871612 0.243308 Y\n0.357513 0.229126 0.743308 Y\n0.128387 0.357513 0.243308 Y\n0.642487 0.770874 0.243308 Y\n0.871612 0.642487 0.743308 Y\n0.000000 0.000000 0.703917 Cu\n0.000000 0.000000 0.203917 Cu\n0.333333 0.666667 0.830201 Si\n0.666667 0.333333 0.330201 Si\n0.835167 0.094222 0.219348 S\n0.477443 0.894322 0.980720 S\n0.333333 0.666667 0.458854 S\n0.164833 0.905777 0.719347 S\n0.740945 0.835167 0.719347 S\n0.416879 0.522557 0.980720 S\n0.894322 0.416879 0.480720 S\n0.583121 0.477443 0.480720 S\n0.259054 0.164833 0.219348 S\n0.666667 0.333333 0.958854 S\n0.522557 0.105678 0.480720 S\n0.094222 0.259054 0.719347 S\n0.105678 0.583121 0.980720 S\n0.905777 0.740945 0.219348 S\n",
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{
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"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n10.323705 -0.000000 0.000000\n-5.161853 8.940590 0.000000\n-0.000000 -0.000000 6.014837\nY Cu Si Se\n6 2 2 14\ndirect\n0.222517 0.356227 0.923117 Y\n0.643773 0.866290 0.923117 Y\n0.866290 0.222517 0.423117 Y\n0.777483 0.643773 0.423117 Y\n0.133710 0.777483 0.923117 Y\n0.356227 0.133710 0.423117 Y\n0.000000 0.000000 0.969587 Cu\n0.000000 0.000000 0.469586 Cu\n0.666666 0.333333 0.834646 Si\n0.333333 0.666667 0.334646 Si\n0.100634 0.837668 0.452945 Se\n0.899366 0.162332 0.952945 Se\n0.666666 0.333333 0.213121 Se\n0.901200 0.478746 0.678791 Se\n0.333333 0.666667 0.713121 Se\n0.577545 0.098799 0.678791 Se\n0.422455 0.901201 0.178791 Se\n0.478746 0.577545 0.178791 Se\n0.162332 0.262965 0.452945 Se\n0.262965 0.100633 0.952945 Se\n0.098799 0.521254 0.178791 Se\n0.837668 0.737035 0.952945 Se\n0.737035 0.899367 0.452945 Se\n0.521254 0.422455 0.678791 Se\n",
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{
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"structure_string": "Y6 Al2 Ni2 S14\n1.0\n4.756406 -8.238336 0.000000\n4.756406 8.238336 0.000000\n0.000000 0.000000 6.187027\nY Al Ni S\n6 2 2 14\ndirect\n0.781787 0.623898 0.776305 Y\n0.842112 0.218214 0.776305 Y\n0.376103 0.157889 0.776305 Y\n0.218214 0.376103 0.276305 Y\n0.157889 0.781787 0.276305 Y\n0.623898 0.842112 0.276305 Y\n0.666668 0.333333 0.348023 Al\n0.333333 0.666668 0.848024 Al\n0.000000 0.000000 0.948975 Ni\n0.000000 0.000000 0.448975 Ni\n0.477175 0.564616 0.002364 S\n0.435385 0.912560 0.002364 S\n0.087441 0.522826 0.002364 S\n0.522826 0.435385 0.502365 S\n0.564616 0.087441 0.502365 S\n0.912560 0.477175 0.502365 S\n0.898137 0.131273 0.184193 S\n0.101864 0.868728 0.684193 S\n0.131273 0.233137 0.684193 S\n0.233137 0.101863 0.184193 S\n0.666668 0.333333 0.986424 S\n0.868728 0.766864 0.184193 S\n0.766864 0.898137 0.684193 S\n0.333333 0.666668 0.486424 S\n",
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{
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"structure_string": "Zn6 B2 P2 O14\n1.0\n6.444969 4.898735 0.012507\n-6.444969 4.898735 0.012507\n0.000000 2.451188 4.289590\nZn B P O\n6 2 2 14\ndirect\n0.204186 0.933204 0.537293 Zn\n0.698397 0.479957 0.538459 Zn\n0.479957 0.698397 0.538459 Zn\n0.647868 0.150131 0.229521 Zn\n0.150131 0.647868 0.229521 Zn\n0.933204 0.204186 0.537293 Zn\n0.517675 0.942455 0.898820 B\n0.942455 0.517675 0.898820 B\n0.393708 0.393708 0.233093 P\n0.940018 0.940018 0.141344 P\n0.090286 0.891773 0.240416 O\n0.396621 0.806630 0.198251 O\n0.806630 0.396621 0.198251 O\n0.663955 0.098758 0.853537 O\n0.891773 0.090286 0.240416 O\n0.541076 0.541076 0.901097 O\n0.021035 0.021035 0.778538 O\n0.759582 0.759582 0.278862 O\n0.098758 0.663955 0.853537 O\n0.397361 0.197245 0.267326 O\n0.924245 0.485726 0.645742 O\n0.485726 0.924245 0.645742 O\n0.440953 0.440953 0.490353 O\n0.197245 0.397361 0.267326 O\n",
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],
"chemical_system": "Cu-Ho-S-Si",
"density": 5.667369256177129,
"density_atomic": 0.050507797434235745,
"volume": 475.17415565882624,
"volume_molar": 11.923190212048342,
"formula_full": "Ho6 Cu2 Si2 S14",
"formula_reduced": "Ho3CuSiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.9130779791666663,
"spacegroup": 173
},
{
"id": "jvasp-49375",
"created_at": "2022-09-04T14:36:58.931535Z",
"updated_at": "2022-09-04T14:36:58.931556Z",
"structure_string": "Nd6 Si2 Ag2 Se14\n1.0\n5.359646 -9.283179 -0.000000\n5.359646 9.283179 0.000000\n0.000000 0.000000 6.052541\nNd Si Ag Se\n6 2 2 14\ndirect\n0.230746 0.873159 0.533255 Nd\n0.873159 0.642414 0.033255 Nd\n0.357587 0.230746 0.033255 Nd\n0.642414 0.769255 0.533255 Nd\n0.126842 0.357587 0.533255 Nd\n0.769255 0.126842 0.033255 Nd\n0.666667 0.333333 0.621241 Si\n0.333333 0.666667 0.121241 Si\n0.000000 0.000000 0.492464 Ag\n0.000000 0.000000 0.992464 Ag\n0.824649 0.096173 0.517940 Se\n0.728476 0.824649 0.017940 Se\n0.333333 0.666667 0.746179 Se\n0.666667 0.333333 0.246179 Se\n0.106974 0.584987 0.272391 Se\n0.521988 0.106974 0.772391 Se\n0.584987 0.478013 0.772391 Se\n0.271524 0.175352 0.517940 Se\n0.478013 0.893027 0.272391 Se\n0.893027 0.415014 0.772391 Se\n0.903828 0.728477 0.517940 Se\n0.415014 0.521988 0.272391 Se\n0.175352 0.903828 0.017940 Se\n0.096172 0.271524 0.017940 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Ag",
"Se"
],
"chemical_system": "Ag-Nd-Se-Si",
"density": 6.183565457333334,
"density_atomic": 0.03984838047907864,
"volume": 602.2829462944065,
"volume_molar": 15.112636166385155,
"formula_full": "Nd6 Si2 Ag2 Se14",
"formula_reduced": "Nd3SiAgSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6646769938888886,
"spacegroup": 173
}
]
}