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{
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{
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{
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{
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"structure_string": "Cu9 Se5\n1.0\n2.929408 6.517447 0.000000\n-2.929408 6.517447 0.000000\n0.000000 6.318347 6.529317\nCu Se\n9 5\ndirect\n0.472141 0.144503 0.291090 Cu\n0.855497 0.527859 0.708910 Cu\n0.265761 0.946431 0.085078 Cu\n0.062393 0.611662 0.325941 Cu\n0.388338 0.937607 0.674059 Cu\n0.640369 0.359631 0.500000 Cu\n0.053569 0.734239 0.914922 Cu\n0.866713 0.399586 0.130727 Cu\n0.600414 0.133287 0.869273 Cu\n0.994256 0.208712 0.593010 Se\n0.414779 0.585221 0.000000 Se\n0.791288 0.005744 0.406990 Se\n0.194365 0.417881 0.788084 Se\n0.582119 0.805635 0.211916 Se\n",
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"structure_string": "Na2 U4 F18\n1.0\n3.509861 5.737777 0.000000\n-3.509861 5.737777 0.000000\n0.000000 1.978573 8.464141\nNa U F\n2 4 18\ndirect\n0.583028 0.372506 0.401776 Na\n0.372506 0.583028 0.901776 Na\n0.890085 0.705522 0.312320 U\n0.294034 0.107716 0.189273 U\n0.107716 0.294034 0.689273 U\n0.705522 0.890085 0.812320 U\n0.081602 0.917637 0.250460 F\n0.917637 0.081602 0.750460 F\n0.914565 0.378248 0.236506 F\n0.620595 0.085970 0.266775 F\n0.085970 0.620595 0.766775 F\n0.378248 0.914565 0.736506 F\n0.185064 0.527146 0.470195 F\n0.469896 0.815564 0.028481 F\n0.815564 0.469896 0.528481 F\n0.527146 0.185064 0.970195 F\n0.880220 0.785412 0.042186 F\n0.214440 0.124581 0.456053 F\n0.124581 0.214440 0.956053 F\n0.785412 0.880220 0.542186 F\n0.528202 0.749569 0.323724 F\n0.250715 0.474283 0.173449 F\n0.474283 0.250715 0.673449 F\n0.749569 0.528202 0.823724 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"F"
],
"chemical_system": "F-Na-U",
"density": 6.527230647922804,
"density_atomic": 0.07039872177262921,
"volume": 340.91528078470196,
"volume_molar": 8.554332533834993,
"formula_full": "Na2 U4 F18",
"formula_reduced": "NaU2F9",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.55199979,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:34.021000Z",
"spacegroup": 9
},
{
"id": "mp-714960",
"created_at": "2022-09-04T14:39:10.731175Z",
"structure_string": "V4 O8\n1.0\n-0.071060 0.098145 5.888648\n5.136683 0.099431 2.882900\n-3.400733 4.804309 0.120916\nV O\n4 8\ndirect\n0.500283 0.500050 0.000069 V\n0.499682 0.500237 0.500247 V\n0.000002 0.999740 0.499978 V\n0.499987 0.999948 0.499771 V\n0.267314 0.529884 0.261192 O\n0.261859 0.971241 0.268631 O\n0.267957 0.970387 0.702761 O\n0.702626 0.528667 0.267585 O\n0.297354 0.471465 0.732500 O\n0.731914 0.029687 0.297214 O\n0.738250 0.028625 0.731247 O\n0.732772 0.470069 0.738806 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-V",
"density": 3.7406971245046687,
"density_atomic": 0.08148151609800983,
"volume": 147.27266470552453,
"volume_molar": 7.390805974641273,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -103.74599338,
"energy_per_atom": -8.645499448333334,
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"total_magnetization": 3.9999931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.241000Z",
"spacegroup": 141
}
]
}