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"updated_at": "2021-11-28T01:38:27.946000Z",
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},
{
"id": "mp-1211978",
"created_at": "2022-09-04T14:42:48.106573Z",
"structure_string": "K12 Na12 Nd6 F42\n1.0\n-6.451521 6.451521 6.451521\n6.451521 -6.451521 6.451521\n6.451521 6.451521 -6.451521\nK Na Nd F\n12 12 6 42\ndirect\n0.613832 0.306916 0.306916 K\n0.386168 0.693084 0.693084 K\n0.000000 0.306916 0.693084 K\n0.000000 0.693084 0.306916 K\n0.306916 0.613832 0.306916 K\n0.693084 0.000000 0.306916 K\n0.693084 0.386168 0.693084 K\n0.306916 0.000000 0.693084 K\n0.306916 0.306916 0.613832 K\n0.693084 0.693084 0.386168 K\n0.693084 0.306916 0.000000 K\n0.306916 0.693084 0.000000 K\n0.239282 0.239282 0.239282 Na\n0.760718 0.760718 0.760718 Na\n0.000000 0.000000 0.760718 Na\n0.000000 0.760718 0.000000 Na\n0.000000 0.000000 0.239282 Na\n0.000000 0.239282 0.000000 Na\n0.760718 0.000000 0.000000 Na\n0.239282 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.365276 0.365276 Nd\n0.000000 0.634724 0.634724 Nd\n0.365276 0.000000 0.365276 Nd\n0.634724 0.000000 0.634724 Nd\n0.365276 0.365276 0.000000 Nd\n0.634724 0.634724 0.000000 Nd\n0.428498 0.428498 0.252525 F\n0.571502 0.571502 0.747475 F\n0.175973 0.175973 0.747475 F\n0.824027 0.571502 0.000000 F\n0.252525 0.428498 0.428498 F\n0.824027 0.824027 0.252525 F\n0.175973 0.428498 0.000000 F\n0.747475 0.571502 0.571502 F\n0.571502 0.824027 0.000000 F\n0.747475 0.175973 0.175973 F\n0.428498 0.175973 0.000000 F\n0.252525 0.824027 0.824027 F\n0.000000 0.824027 0.571502 F\n0.000000 0.175973 0.428498 F\n0.000000 0.571502 0.824027 F\n0.000000 0.428498 0.175973 F\n0.428498 0.252525 0.428498 F\n0.175973 0.000000 0.428498 F\n0.571502 0.747475 0.571502 F\n0.824027 0.000000 0.571502 F\n0.571502 0.000000 0.824027 F\n0.428498 0.000000 0.175973 F\n0.824027 0.252525 0.824027 F\n0.175973 0.747475 0.175973 F\n0.500000 0.637324 0.137324 F\n0.500000 0.362676 0.862676 F\n0.137324 0.500000 0.637324 F\n0.637324 0.500000 0.137324 F\n0.862676 0.500000 0.362676 F\n0.362676 0.500000 0.862676 F\n0.637324 0.137324 0.500000 F\n0.500000 0.137324 0.637324 F\n0.362676 0.862676 0.500000 F\n0.500000 0.862676 0.362676 F\n0.137324 0.637324 0.500000 F\n0.862676 0.362676 0.500000 F\n0.000000 0.176221 0.176221 F\n0.000000 0.823779 0.823779 F\n0.176221 0.000000 0.176221 F\n0.823779 0.000000 0.823779 F\n0.176221 0.176221 0.000000 F\n0.823779 0.823779 0.000000 F\n",
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"elements": [
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"formula_full": "K12 Na12 Nd6 F42",
"formula_reduced": "K2Na2NdF7",
"formula_anonymous": "AB2C2D7",
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"energy_per_atom": -5.361243790277778,
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"energy_uncorrected": -366.6055529,
"band_gap": 6.1175,
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"updated_at": "2021-11-28T01:35:51.833000Z",
"spacegroup": 229
},
{
"id": "mp-638469",
"created_at": "2022-09-04T14:45:58.569647Z",
"structure_string": "Ba2 C4 S4 O12 F12\n1.0\n2.490132 11.133265 0.000000\n-2.490132 11.133265 0.000000\n0.000000 2.547599 9.472815\nBa C S O F\n2 4 4 12 12\ndirect\n0.033511 0.966489 0.250000 Ba\n0.966489 0.033511 0.750000 Ba\n0.569687 0.771200 0.939534 C\n0.771200 0.569687 0.439534 C\n0.430313 0.228800 0.060466 C\n0.228800 0.430313 0.560466 C\n0.584026 0.590285 0.464750 S\n0.409715 0.415974 0.035250 S\n0.590285 0.584026 0.964750 S\n0.415974 0.409715 0.535250 S\n0.226081 0.597793 0.151047 O\n0.698337 0.193543 0.039390 O\n0.193543 0.698337 0.539390 O\n0.402207 0.773919 0.348953 O\n0.301663 0.806457 0.960610 O\n0.597793 0.226081 0.651047 O\n0.773919 0.402207 0.848953 O\n0.306438 0.554061 0.893886 O\n0.445939 0.693562 0.606114 O\n0.806457 0.301663 0.460610 O\n0.693562 0.445939 0.106114 O\n0.554061 0.306438 0.393886 O\n0.592005 0.820764 0.445070 F\n0.531160 0.086197 0.186927 F\n0.179236 0.407995 0.054930 F\n0.050471 0.600720 0.456990 F\n0.600720 0.050471 0.956990 F\n0.913803 0.468840 0.313073 F\n0.399280 0.949529 0.043010 F\n0.468840 0.913803 0.813073 F\n0.820764 0.592005 0.945070 F\n0.086197 0.531160 0.686927 F\n0.949529 0.399280 0.543010 F\n0.407995 0.179236 0.554930 F\n",
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"elements": [
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],
"chemical_system": "Ba-C-F-O-S",
"density": 2.753458906194408,
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"formula_full": "Ba2 C4 S4 O12 F12",
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"updated_at": "2021-11-28T01:37:11.147000Z",
"spacegroup": 15
}
]
}