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{
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"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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"created_at": "2022-09-04T14:37:56.296882Z",
"updated_at": "2022-09-04T14:37:56.296909Z",
"structure_string": "K1 Rb2 Mo1 O3 F3\n1.0\n5.535782 -0.002443 3.227467\n1.983020 5.156666 3.039392\n0.010985 -0.015951 6.266859\nK Rb Mo O F\n1 2 1 3 3\ndirect\n0.503817 0.503818 0.496183 K\n0.762202 0.762204 0.737797 Rb\n0.262202 0.262203 0.237797 Rb\n0.019627 0.019628 0.980373 Mo\n0.180166 0.774318 0.819833 O\n0.212302 0.212304 0.787697 O\n0.774316 0.180168 0.225683 O\n0.227210 0.781833 0.218167 F\n0.776318 0.776320 0.223681 F\n0.781831 0.227212 0.772790 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Rb",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O-Rb",
"density": 3.814389979474454,
"density_atomic": 0.055894453990086634,
"volume": 178.90862663715413,
"volume_molar": 10.774129327872277,
"formula_full": "K1 Rb2 Mo1 O3 F3",
"formula_reduced": "KRb2Mo(OF)3",
"formula_anonymous": "ABC2D3E3",
"energy_above_hull": 0.93519552475,
"spacegroup": 42
},
{
"id": "jvasp-59662",
"created_at": "2022-09-04T14:37:42.538945Z",
"updated_at": "2022-09-04T14:37:42.538957Z",
"structure_string": "Li2 Fe1 Cu1 C6 N6\n1.0\n6.281258 -0.000000 3.626486\n2.093753 5.922027 3.626486\n-0.000000 -0.000000 7.252972\nLi Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750001 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.817441 0.182560 0.817441 C\n0.182559 0.817441 0.817441 C\n0.817441 0.182560 0.182560 C\n0.182560 0.182560 0.817440 C\n0.182559 0.817441 0.182560 C\n0.817440 0.817441 0.182560 C\n0.702821 0.702821 0.297180 N\n0.297179 0.702821 0.297180 N\n0.702821 0.297179 0.297180 N\n0.297179 0.297179 0.702821 N\n0.297179 0.702821 0.702821 N\n0.702821 0.297179 0.702821 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Cu",
"C",
"N"
],
"chemical_system": "C-Cu-Fe-Li-N",
"density": 1.7810687818931092,
"density_atomic": 0.05930440683485949,
"volume": 269.79445295783825,
"volume_molar": 10.154626074870626,
"formula_full": "Li2 Fe1 Cu1 C6 N6",
"formula_reduced": "Li2FeCu(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy_above_hull": 5.592101590625,
"spacegroup": 225
}
]
}