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"structure_string": "Pr4 Si4\n1.0\n3.984458 -0.000000 0.000000\n0.000000 5.985362 0.000000\n0.000000 0.000000 8.352618\nPr Si\n4 4\ndirect\n0.250000 0.386536 0.679383 Pr\n0.750000 0.613464 0.320617 Pr\n0.750000 0.886536 0.820617 Pr\n0.250000 0.113464 0.179383 Pr\n0.250000 0.878043 0.535294 Si\n0.750000 0.121957 0.464707 Si\n0.750000 0.378043 0.964707 Si\n0.250000 0.621957 0.035294 Si\n",
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{
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{
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"structure_string": "Ca12 Au4\n1.0\n6.738890 -0.000000 0.000000\n0.000000 7.805322 0.000000\n0.000000 0.000000 9.700044\nCa Au\n12 4\ndirect\n0.862933 0.033388 0.750000 Ca\n0.362933 0.466612 0.250000 Ca\n0.137067 0.966612 0.250000 Ca\n0.637067 0.533388 0.750000 Ca\n0.338220 0.175494 0.937809 Ca\n0.838220 0.324506 0.062190 Ca\n0.661780 0.824506 0.437809 Ca\n0.161780 0.675494 0.562190 Ca\n0.661780 0.824506 0.062190 Ca\n0.161780 0.675494 0.937809 Ca\n0.338220 0.175494 0.562190 Ca\n0.838220 0.324506 0.437809 Ca\n0.047539 0.378441 0.750000 Au\n0.547539 0.121559 0.250000 Au\n0.952461 0.621559 0.250000 Au\n0.452461 0.878440 0.750000 Au\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Ca",
"density": 4.129430401008716,
"density_atomic": 0.03135935250115089,
"volume": 510.2146161791064,
"volume_molar": 19.2036514777497,
"formula_full": "Ca12 Au4",
"formula_reduced": "Ca3Au",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-91225",
"created_at": "2022-09-04T14:35:51.806801Z",
"updated_at": "2022-09-04T14:35:51.806828Z",
"structure_string": "Li16 U4 F32\n1.0\n5.801366 0.000000 -0.000000\n0.000000 10.057529 0.000000\n0.000000 0.000000 9.794113\nLi U F\n16 4 32\ndirect\n0.870229 0.419778 0.899670 Li\n0.629772 0.419778 0.399670 Li\n0.129771 0.580222 0.100330 Li\n0.878713 0.946919 0.628307 Li\n0.378713 0.053081 0.871693 Li\n0.121288 0.446919 0.371693 Li\n0.621288 0.553081 0.128307 Li\n0.621288 0.946919 0.128307 Li\n0.121288 0.053081 0.371693 Li\n0.378713 0.446919 0.871693 Li\n0.370229 0.919778 0.600330 Li\n0.870229 0.080222 0.899670 Li\n0.629772 0.080222 0.399670 Li\n0.129771 0.919778 0.100330 Li\n0.370229 0.580222 0.600330 Li\n0.878713 0.553081 0.628307 Li\n0.868351 0.750000 0.363075 U\n0.368351 0.250000 0.136925 U\n0.131650 0.250000 0.636924 U\n0.631650 0.750000 0.863075 U\n0.625934 0.969991 0.760773 F\n0.114266 0.613808 0.481271 F\n0.114266 0.886193 0.481271 F\n0.614267 0.386193 0.018728 F\n0.874067 0.530009 0.260773 F\n0.867059 0.889885 0.983478 F\n0.367058 0.110115 0.516522 F\n0.132942 0.389885 0.016522 F\n0.632942 0.610115 0.483478 F\n0.132942 0.110115 0.016522 F\n0.632942 0.889885 0.483478 F\n0.867059 0.610115 0.983478 F\n0.367058 0.389885 0.516522 F\n0.385734 0.886193 0.981271 F\n0.885734 0.113808 0.518728 F\n0.129937 0.750000 0.199753 F\n0.629937 0.250000 0.300247 F\n0.870064 0.250000 0.800247 F\n0.370063 0.750000 0.699753 F\n0.622104 0.750000 0.190341 F\n0.122103 0.250000 0.309659 F\n0.377897 0.250000 0.809659 F\n0.877897 0.750000 0.690341 F\n0.125934 0.469991 0.739227 F\n0.625934 0.530009 0.760773 F\n0.385734 0.613808 0.981271 F\n0.374067 0.030009 0.239227 F\n0.614267 0.113808 0.018728 F\n0.374067 0.469991 0.239227 F\n0.125934 0.030009 0.739227 F\n0.885734 0.386193 0.518728 F\n0.874067 0.969991 0.260773 F\n",
"nsites": 52,
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"elements": [
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"U",
"F"
],
"chemical_system": "F-Li-U",
"density": 4.855905272378372,
"density_atomic": 0.09099482086738249,
"volume": 571.4610953054762,
"volume_molar": 6.618113759217986,
"formula_full": "Li16 U4 F32",
"formula_reduced": "Li4UF8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 0.4538467892307692,
"spacegroup": 62
}
]
}