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"structure_string": "Cr23 C6\n1.0\n6.453608 0.000000 3.725992\n2.151203 6.084520 3.725992\n-0.000000 -0.000000 7.451985\nCr C\n23 6\ndirect\n0.660684 0.000000 0.339315 Cr\n0.750000 0.750000 0.749999 Cr\n0.380756 0.380756 0.380756 Cr\n0.619244 0.619244 0.142269 Cr\n0.142269 0.619244 0.619243 Cr\n0.339316 0.660684 -0.000000 Cr\n0.339316 0.000000 -0.000000 Cr\n-0.000000 0.660684 -0.000000 Cr\n0.339316 0.000000 0.660684 Cr\n-0.000000 0.660684 0.339315 Cr\n0.000000 0.000000 0.339316 Cr\n0.000000 0.000000 0.660684 Cr\n-0.000000 0.339316 -0.000000 Cr\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.660684 0.000000 -0.000000 Cr\n0.660684 0.339316 -0.000000 Cr\n0.619244 0.619244 0.619243 Cr\n0.380756 0.380756 0.857730 Cr\n0.380756 0.857731 0.380755 Cr\n0.857731 0.380756 0.380755 Cr\n0.619244 0.142269 0.619243 Cr\n-0.000000 0.339316 0.660684 Cr\n0.722536 0.277464 0.277463 C\n0.722536 0.722536 0.277463 C\n0.277464 0.277464 0.722536 C\n0.722536 0.277464 0.722535 C\n0.277464 0.722536 0.277463 C\n0.277464 0.722536 0.722536 C\n",
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{
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"structure_string": "Y1 Mg16 Al12\n1.0\n7.466256 -4.310645 3.048085\n0.000000 8.621288 3.048085\n-7.466256 -4.310645 3.048085\nY Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.395894 0.395896 0.715284 Mg\n0.680611 0.284719 0.680611 Mg\n0.643261 0.643261 0.643261 Mg\n0.319390 0.000001 0.604108 Mg\n0.000000 0.319391 0.604109 Mg\n0.395895 0.715285 0.395895 Mg\n0.715284 0.395896 0.395894 Mg\n0.284718 0.680612 0.680611 Mg\n0.000000 0.604108 0.319391 Mg\n0.604108 0.000001 0.319390 Mg\n0.680611 0.680612 0.284718 Mg\n0.319391 0.604108 0.000000 Mg\n0.356740 0.000000 0.000000 Mg\n0.000000 0.356740 0.000000 Mg\n0.604109 0.319391 0.000000 Mg\n0.000000 0.000000 0.356740 Mg\n0.000000 0.631210 0.812575 Al\n0.000000 0.812575 0.631209 Al\n0.812575 0.000001 0.631209 Al\n0.181365 0.368793 0.368793 Al\n0.368793 0.181366 0.368793 Al\n0.631209 0.812575 0.000000 Al\n0.818635 0.187428 0.187426 Al\n0.368793 0.368793 0.181365 Al\n0.812575 0.631210 0.000000 Al\n0.631209 0.000001 0.812575 Al\n0.187426 0.818635 0.187426 Al\n0.187426 0.187428 0.818635 Al\n",
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"structure_string": "Mg3 Ni20 P6\n1.0\n6.823154 0.000000 3.939350\n2.274385 6.432931 3.939350\n0.000000 0.000000 7.878699\nMg Ni P\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.749999 0.750000 0.750001 Mg\n0.616159 0.616159 0.151520 Ni\n0.151519 0.616159 0.616160 Ni\n0.616159 0.151519 0.616160 Ni\n0.848479 0.383840 0.383841 Ni\n0.650607 -0.000000 0.000000 Ni\n-0.000000 -0.000000 0.650608 Ni\n0.650607 -0.000000 0.349392 Ni\n-0.000000 0.650608 0.000000 Ni\n0.650607 0.349392 0.000000 Ni\n0.349392 -0.000000 0.650608 Ni\n-0.000000 0.349392 0.000000 Ni\n-0.000000 0.650608 0.349393 Ni\n0.383840 0.383840 0.848480 Ni\n0.349392 0.650608 0.000000 Ni\n-0.000000 -0.000000 0.349392 Ni\n0.349392 -0.000000 0.000000 Ni\n0.616159 0.616159 0.616160 Ni\n0.383840 0.848480 0.383841 Ni\n0.383840 0.383840 0.383841 Ni\n-0.000000 0.349392 0.650608 Ni\n0.264438 0.735562 0.735562 P\n0.735561 0.264438 0.264439 P\n0.735561 0.735562 0.264439 P\n0.264438 0.264438 0.735562 P\n0.735561 0.264438 0.735562 P\n0.264438 0.735562 0.264439 P\n",
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"created_at": "2022-09-04T14:38:50.572504Z",
"updated_at": "2022-09-04T14:38:50.572528Z",
"structure_string": "Nb2 Ni21 B6\n1.0\n6.440207 -0.000000 3.718255\n2.146736 6.071885 3.718255\n-0.000000 -0.000000 7.436510\nNb Ni B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750001 0.750001 0.750000 Nb\n0.000000 0.000000 0.000000 Ni\n0.153266 0.615578 0.615578 Ni\n0.846734 0.384423 0.384423 Ni\n0.615578 0.153266 0.615578 Ni\n0.615578 0.615578 0.153266 Ni\n0.384423 0.846735 0.384423 Ni\n0.384423 0.384423 0.846734 Ni\n0.615578 0.615578 0.615578 Ni\n0.340516 0.659485 0.000000 Ni\n0.659485 0.340515 0.000000 Ni\n0.384423 0.384423 0.384423 Ni\n0.000000 0.000000 0.340515 Ni\n0.340515 0.000000 0.659485 Ni\n0.000000 0.659485 0.000000 Ni\n0.659485 0.000000 0.340515 Ni\n0.000000 0.340515 0.000000 Ni\n0.000000 0.659485 0.340515 Ni\n0.000000 0.340515 0.659485 Ni\n0.659485 0.000000 0.000000 Ni\n0.340515 0.000000 0.000000 Ni\n0.000000 0.000000 0.659485 Ni\n0.267483 0.267483 0.732517 B\n0.732517 0.267483 0.267483 B\n0.267484 0.732517 0.732517 B\n0.267484 0.732517 0.267483 B\n0.732517 0.267483 0.732517 B\n0.732518 0.732517 0.267483 B\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "B-Nb-Ni",
"density": 8.469700296003845,
"density_atomic": 0.09972532664299517,
"volume": 290.7987466796329,
"volume_molar": 6.038727535642525,
"formula_full": "Nb2 Ni21 B6",
"formula_reduced": "Nb2(Ni7B2)3",
"formula_anonymous": "A2B6C21",
"energy_above_hull": 2.6317277482758623,
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},
{
"id": "jvasp-120531",
"created_at": "2022-09-04T14:38:51.151627Z",
"updated_at": "2022-09-04T14:38:51.151646Z",
"structure_string": "Fe2 Cu10 Sb4 S13\n1.0\n8.453567 -0.013714 -2.996545\n-4.223451 7.322940 -2.996545\n0.007937 0.013714 8.968948\nFe Cu Sb S\n2 10 4 13\ndirect\n0.777124 0.777124 -0.000000 Fe\n0.222877 0.222877 -0.000000 Fe\n0.500000 0.748987 0.248986 Cu\n0.251014 0.500000 0.751013 Cu\n0.750001 0.250000 0.500000 Cu\n0.748987 0.500000 0.248986 Cu\n0.500000 0.251013 0.751013 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.776900 0.776900 Cu\n0.776901 0.000000 0.776901 Cu\n0.000000 0.223099 0.223099 Cu\n0.223100 0.000000 0.223099 Cu\n0.548365 0.995046 -0.000001 Sb\n0.995047 0.548365 -0.000000 Sb\n0.451636 0.451635 0.446681 Sb\n0.004954 0.004954 0.553319 Sb\n0.233259 0.750260 0.751555 S\n0.000000 0.000000 0.000000 S\n0.521766 0.521765 0.771732 S\n0.766742 0.518296 0.517001 S\n0.518297 0.766741 0.517001 S\n0.750034 0.750034 0.228268 S\n0.001294 0.249739 0.482999 S\n0.249739 0.001294 0.482999 S\n0.249966 0.478235 -0.000000 S\n0.998707 0.481704 0.248445 S\n0.750261 0.233259 0.751555 S\n0.478235 0.249966 -0.000000 S\n0.481704 0.998706 0.248445 S\n",
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],
"chemical_system": "Cu-Fe-S-Sb",
"density": 4.936291288902951,
"density_atomic": 0.052214773675170086,
"volume": 555.3983663782592,
"volume_molar": 11.533403931737684,
"formula_full": "Fe2 Cu10 Sb4 S13",
"formula_reduced": "Fe2Cu10Sb4S13",
"formula_anonymous": "A2B4C10D13",
"energy_above_hull": 1.4841310310344826,
"spacegroup": 121
}
]
}