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{
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{
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"structure_string": "Sr8 Al8 F40\n1.0\n7.547917 0.000000 0.000000\n0.000000 9.071044 0.000000\n0.000000 8.254171 10.859717\nSr Al F\n8 8 40\ndirect\n0.220740 0.679722 0.638175 Sr\n0.720740 0.320278 0.861825 Sr\n0.779260 0.320278 0.361825 Sr\n0.279260 0.679722 0.138175 Sr\n0.277565 0.240579 0.538126 Sr\n0.777565 0.759421 0.961874 Sr\n0.722435 0.759421 0.461874 Sr\n0.222435 0.240579 0.038126 Sr\n0.293996 0.797576 0.835113 Al\n0.793996 0.202424 0.664887 Al\n0.706004 0.202424 0.164887 Al\n0.206004 0.797576 0.335113 Al\n0.199902 0.196161 0.813002 Al\n0.699902 0.803839 0.686998 Al\n0.800098 0.803839 0.186998 Al\n0.300098 0.196161 0.313002 Al\n0.935179 0.651693 0.168196 F\n0.435179 0.348307 0.331804 F\n0.064821 0.348307 0.831804 F\n0.564821 0.651693 0.668196 F\n0.492299 0.863336 0.728859 F\n0.992299 0.136664 0.771141 F\n0.507701 0.136664 0.271141 F\n0.007701 0.863336 0.228859 F\n0.446005 0.729114 0.957638 F\n0.946005 0.270886 0.542362 F\n0.553995 0.270886 0.042362 F\n0.053995 0.729114 0.457638 F\n0.392871 0.274340 0.851552 F\n0.892871 0.725660 0.648448 F\n0.607129 0.725660 0.148448 F\n0.107129 0.274340 0.351552 F\n0.187896 0.042872 0.285945 F\n0.687896 0.957128 0.214055 F\n0.812104 0.957128 0.714055 F\n0.312104 0.042872 0.785945 F\n0.261684 0.383284 0.152373 F\n0.761684 0.616716 0.347627 F\n0.738316 0.616716 0.847627 F\n0.238316 0.383284 0.652373 F\n0.330744 0.901040 0.195282 F\n0.830744 0.098960 0.304718 F\n0.669256 0.098960 0.804718 F\n0.169256 0.901040 0.695282 F\n0.390924 0.743704 0.436283 F\n0.890924 0.256296 0.063717 F\n0.609076 0.256296 0.563717 F\n0.109076 0.743704 0.936283 F\n0.218132 0.577001 0.362511 F\n0.718132 0.422999 0.137489 F\n0.781868 0.422999 0.637489 F\n0.281868 0.577001 0.862511 F\n0.682053 0.988092 0.525409 F\n0.182053 0.011908 0.974591 F\n0.317947 0.011908 0.474591 F\n0.817947 0.988092 0.025409 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-F-Sr",
"density": 3.744674819532674,
"density_atomic": 0.07531563286923969,
"volume": 743.5375348597973,
"volume_molar": 7.995870884409119,
"formula_full": "Sr8 Al8 F40",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
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"energy_per_atom": -6.185993781607143,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.93565177,
"band_gap": 7.5699,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.579000Z",
"spacegroup": 14
},
{
"id": "mp-1188485",
"created_at": "2022-09-04T14:39:07.640586Z",
"structure_string": "Li4 B2 F10\n1.0\n-2.627028 2.627028 6.053195\n2.627028 -2.627028 6.053195\n2.627028 2.627028 -6.053195\nLi B F\n4 2 10\ndirect\n0.375000 0.125000 0.750000 Li\n0.875000 0.625000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.375000 0.625000 0.250000 Li\n0.000000 0.000000 0.000000 B\n0.750000 0.250000 0.500000 B\n0.250000 0.750000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.066619 0.844925 0.778307 F\n0.594925 0.316619 0.278307 F\n0.038312 0.316619 0.721693 F\n0.066619 0.288312 0.221693 F\n0.683381 0.405075 0.721693 F\n0.155075 0.933381 0.221693 F\n0.711688 0.933381 0.778307 F\n0.683381 0.961688 0.278307 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"B",
"F"
],
"chemical_system": "B-F-Li",
"density": 2.3787281709925074,
"density_atomic": 0.09575157431867433,
"volume": 167.0990802380942,
"volume_molar": 6.289338637877109,
"formula_full": "Li4 B2 F10",
"formula_reduced": "Li2BF5",
"formula_anonymous": "AB2C5",
"energy": -91.26408866,
"energy_per_atom": -5.70400554125,
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"formation_energy": null,
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"energy_uncorrected": -86.64408866,
"band_gap": 7.5703,
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"updated_at": "2021-11-28T01:34:42.067000Z",
"spacegroup": 141
}
]
}