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{
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{
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{
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{
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"structure_string": "Pr12 Mn5 C15\n1.0\n5.419340 -9.386572 0.000000\n5.419340 9.386572 0.000000\n0.000000 0.000000 5.366909\nPr Mn C\n12 5 15\ndirect\n0.793287 0.000000 0.500000 Pr\n0.000000 0.793287 0.500000 Pr\n0.206713 0.206713 0.500000 Pr\n0.271533 0.457940 0.000000 Pr\n0.542060 0.813593 0.000000 Pr\n0.457940 0.271533 0.000000 Pr\n0.186407 0.728467 0.000000 Pr\n0.813593 0.542060 0.000000 Pr\n0.728467 0.186407 0.000000 Pr\n0.422647 0.000000 0.500000 Pr\n0.000000 0.422647 0.500000 Pr\n0.577353 0.577353 0.500000 Pr\n0.154157 0.000000 0.000000 Mn\n0.000000 0.154157 0.000000 Mn\n0.845843 0.845843 0.000000 Mn\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.500000 Mn\n0.320382 0.000000 0.000000 C\n0.000000 0.320382 0.000000 C\n0.679618 0.679618 0.000000 C\n0.809662 0.000000 0.000000 C\n0.000000 0.809662 0.000000 C\n0.190338 0.190338 0.000000 C\n0.444781 0.000000 0.000000 C\n0.000000 0.444781 0.000000 C\n0.555219 0.555219 0.000000 C\n0.289091 0.484257 0.500000 C\n0.515743 0.804834 0.500000 C\n0.484257 0.289091 0.500000 C\n0.195166 0.710909 0.500000 C\n0.804834 0.515743 0.500000 C\n0.710909 0.195166 0.500000 C\n",
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"updated_at": "2021-11-28T01:38:02.554000Z",
"spacegroup": 12
},
{
"id": "mp-1207072",
"created_at": "2022-09-04T14:46:51.839930Z",
"structure_string": "Hf2 U1\n1.0\n2.600321 -4.503888 0.000000\n2.600321 4.503888 0.000000\n0.000000 0.000000 2.965284\nHf U\n2 1\ndirect\n0.333333 0.666667 0.500000 Hf\n0.666667 0.333333 0.500000 Hf\n0.000000 0.000000 0.000000 U\n",
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"elements": [
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],
"chemical_system": "Hf-U",
"density": 14.225309731687942,
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"volume": 69.45617063290793,
"volume_molar": 13.942494540064994,
"formula_full": "Hf2 U1",
"formula_reduced": "Hf2U",
"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "mp-831077",
"created_at": "2022-09-04T14:46:41.979321Z",
"structure_string": "Li12 Mn4 B8 S2 O32\n1.0\n0.000000 6.632109 6.632109\n6.632109 0.000000 6.632109\n6.632109 6.632109 0.000000\nLi Mn B S O\n12 4 8 2 32\ndirect\n0.529993 0.970007 0.970007 Li\n0.529993 0.529993 0.970007 Li\n0.279993 0.279993 0.720007 Li\n0.970007 0.529993 0.529993 Li\n0.720007 0.279993 0.720007 Li\n0.279993 0.720007 0.279993 Li\n0.529993 0.970007 0.529993 Li\n0.970007 0.529993 0.970007 Li\n0.279993 0.720007 0.720007 Li\n0.720007 0.279993 0.279993 Li\n0.720007 0.720007 0.279993 Li\n0.970007 0.970007 0.529993 Li\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.274934 0.908355 0.908355 B\n0.341645 0.341645 0.975066 B\n0.341645 0.341645 0.341645 B\n0.908355 0.274934 0.908355 B\n0.341645 0.975066 0.341645 B\n0.908355 0.908355 0.908355 B\n0.975066 0.341645 0.341645 B\n0.908355 0.908355 0.274934 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.565209 0.565209 0.304372 O\n0.565209 0.565209 0.565209 O\n0.565209 0.304372 0.565209 O\n0.204963 0.497416 0.325581 O\n0.304372 0.565209 0.565209 O\n0.497416 0.204963 0.972040 O\n0.972040 0.325581 0.497416 O\n0.325581 0.497416 0.972040 O\n0.277960 0.045037 0.924419 O\n0.045037 0.277960 0.752584 O\n0.497416 0.325581 0.204963 O\n0.204963 0.325581 0.972040 O\n0.277960 0.752584 0.045037 O\n0.924419 0.045037 0.752584 O\n0.497416 0.972040 0.325581 O\n0.325581 0.972040 0.204963 O\n0.924419 0.277960 0.045037 O\n0.325581 0.204963 0.497416 O\n0.752584 0.277960 0.924419 O\n0.972040 0.497416 0.204963 O\n0.045037 0.924419 0.277960 O\n0.752584 0.924419 0.045037 O\n0.204963 0.972040 0.497416 O\n0.972040 0.204963 0.325581 O\n0.924419 0.752584 0.277960 O\n0.277960 0.924419 0.752584 O\n0.752584 0.045037 0.277960 O\n0.945628 0.684791 0.684791 O\n0.045037 0.752584 0.924419 O\n0.684791 0.945628 0.684791 O\n0.684791 0.684791 0.684791 O\n0.684791 0.684791 0.945628 O\n",
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"elements": [
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"chemical_system": "B-Li-Mn-O-S",
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"volume": 583.4249015680673,
"volume_molar": 6.057701517469043,
"formula_full": "Li12 Mn4 B8 S2 O32",
"formula_reduced": "Li6Mn2B4SO16",
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"energy": -418.1515514,
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"updated_at": "2021-11-28T01:37:50.228000Z",
"spacegroup": 203
}
]
}