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"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.303187 -9.185390 0.000000\n5.303188 9.185390 0.000000\n0.000000 0.000000 6.068425\nNd Cu Si Se\n6 2 2 14\ndirect\n0.643884 0.772383 0.249084 Nd\n0.128500 0.356116 0.249084 Nd\n0.227617 0.871500 0.249084 Nd\n0.772383 0.128500 0.749084 Nd\n0.356116 0.227617 0.749084 Nd\n0.871500 0.643884 0.749084 Nd\n0.000000 0.000000 0.721320 Cu\n0.000000 0.000000 0.221321 Cu\n0.333333 0.666667 0.835273 Si\n0.666667 0.333333 0.335273 Si\n0.895581 0.417634 0.484295 Se\n0.257306 0.164491 0.232662 Se\n0.522052 0.104419 0.484295 Se\n0.092815 0.257306 0.732661 Se\n0.907185 0.742694 0.232662 Se\n0.666667 0.333333 0.961683 Se\n0.742694 0.835510 0.732661 Se\n0.582367 0.477949 0.484295 Se\n0.104419 0.582367 0.984294 Se\n0.164491 0.907185 0.732661 Se\n0.477949 0.895581 0.984294 Se\n0.333333 0.666667 0.461684 Se\n0.417634 0.522052 0.984294 Se\n0.835509 0.092815 0.232662 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Nd-Se-Si",
"density": 6.050419391333357,
"density_atomic": 0.04059482506419604,
"volume": 591.2083612146811,
"volume_molar": 14.834749873848892,
"formula_full": "Nd6 Cu2 Si2 Se14",
"formula_reduced": "Nd3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6473080930555557,
"spacegroup": 173
},
{
"id": "jvasp-116727",
"created_at": "2022-09-04T14:38:50.146549Z",
"updated_at": "2022-09-04T14:38:50.146570Z",
"structure_string": "Mg4 In8 S16\n1.0\n3.738743 0.000000 0.000000\n0.000000 12.367741 0.000000\n0.000000 0.000000 12.785797\nMg In S\n4 8 16\ndirect\n0.749999 0.118554 0.439979 Mg\n0.250000 0.881446 0.560021 Mg\n0.250000 0.381446 0.939979 Mg\n0.749999 0.618554 0.060021 Mg\n0.250000 0.645627 0.796867 In\n0.749999 0.354373 0.203133 In\n0.250000 0.145627 0.703133 In\n0.749999 0.854373 0.296867 In\n0.749999 0.389061 0.585259 In\n0.749999 0.889061 0.914741 In\n0.250000 0.110939 0.085259 In\n0.250000 0.610939 0.414741 In\n0.250000 0.218731 0.259751 S\n0.250000 0.744539 0.981253 S\n0.749999 0.255460 0.018747 S\n0.250000 0.718731 0.240250 S\n0.749999 0.281269 0.759751 S\n0.749999 0.781269 0.740250 S\n0.250000 0.531627 0.617384 S\n0.250000 0.982132 0.384708 S\n0.749999 0.968373 0.117384 S\n0.250000 0.031627 0.882616 S\n0.749999 0.517867 0.884708 S\n0.250000 0.482133 0.115292 S\n0.250000 0.244539 0.518747 S\n0.749999 0.017867 0.615292 S\n0.749999 0.468373 0.382616 S\n0.749999 0.755460 0.481253 S\n",
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"elements": [
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"chemical_system": "In-Mg-S",
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"formula_full": "Mg4 In8 S16",
"formula_reduced": "Mg(InS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-27257",
"created_at": "2022-09-04T14:37:50.815143Z",
"updated_at": "2022-09-04T14:37:50.815169Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n6.747238 0.044797 -0.054240\n1.047412 8.690964 -0.023398\n2.309778 0.636040 10.070773\nFe Te Br\n2 2 14\ndirect\n0.498154 0.121204 0.119586 Fe\n0.769614 0.548329 0.557159 Fe\n0.951011 0.505446 0.082359 Te\n0.192978 0.936123 0.543699 Te\n0.331306 0.185594 0.572099 Br\n0.739196 0.340285 0.708199 Br\n0.670500 0.483974 0.364100 Br\n0.556952 0.762477 0.654758 Br\n0.113719 0.604399 0.501571 Br\n0.640650 0.626859 -0.005815 Br\n0.067575 0.756904 0.129627 Br\n0.975755 0.919966 0.776291 Br\n0.407130 0.050560 0.933998 Br\n0.492681 0.905064 0.275538 Br\n0.285854 0.332760 0.219557 Br\n0.843583 0.175865 0.065573 Br\n0.192947 0.476891 0.859287 Br\n0.910803 0.050599 0.424907 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-Fe-Te",
"density": 4.172342801467652,
"density_atomic": 0.030445091693269255,
"volume": 591.2283063998591,
"volume_molar": 19.780333791313115,
"formula_full": "Fe2 Te2 Br14",
"formula_reduced": "FeTeBr7",
"formula_anonymous": "ABC7",
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"spacegroup": 1
}
]
}