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"structure_string": "Mn16 Si28\n1.0\n5.502248 0.000000 0.000000\n0.000000 5.502462 0.000000\n0.000000 0.000000 17.366084\nMn Si\n16 28\ndirect\n0.000000 0.750000 0.028852 Mn\n0.500000 0.750000 0.588679 Mn\n0.500000 0.250000 0.911321 Mn\n0.500000 0.750000 0.347878 Mn\n0.500000 0.750000 0.847878 Mn\n0.500000 0.750000 0.088679 Mn\n0.000000 0.250000 0.217676 Mn\n0.500000 0.250000 0.652122 Mn\n0.000000 0.250000 0.971148 Mn\n0.500000 0.250000 0.152122 Mn\n0.000000 0.750000 0.282324 Mn\n0.000000 0.250000 0.717676 Mn\n0.500000 0.250000 0.411321 Mn\n0.000000 0.750000 0.782324 Mn\n0.000000 0.750000 0.528852 Mn\n0.000000 0.250000 0.471148 Mn\n0.214956 0.096416 0.825982 Si\n0.671638 0.911851 0.466356 Si\n0.785044 0.596416 0.674018 Si\n0.785044 0.403584 0.825982 Si\n0.843130 0.562246 0.398084 Si\n0.785044 0.096416 0.325982 Si\n0.843130 0.062246 0.601916 Si\n0.328362 0.411851 0.033644 Si\n0.156870 0.937754 0.398084 Si\n0.843130 0.437754 0.101916 Si\n0.328362 0.911851 0.966356 Si\n0.843130 0.937754 0.898084 Si\n0.214956 0.903584 0.674018 Si\n0.671638 0.088149 0.033644 Si\n0.214956 0.403584 0.325982 Si\n0.654143 0.000000 0.750000 Si\n0.671638 0.411851 0.533644 Si\n0.671638 0.588149 0.966356 Si\n0.328362 0.088149 0.533644 Si\n0.345857 0.500000 0.750000 Si\n0.785044 0.903584 0.174018 Si\n0.214956 0.596416 0.174018 Si\n0.156870 0.062246 0.101916 Si\n0.345857 0.000000 0.250000 Si\n0.654143 0.500000 0.250000 Si\n0.328362 0.588149 0.466356 Si\n0.156870 0.562246 0.898084 Si\n0.156870 0.437754 0.601916 Si\n",
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"elements": [
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],
"chemical_system": "Mn-Si",
"density": 5.259800311822498,
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"volume": 525.7740055199317,
"volume_molar": 7.196102429977378,
"formula_full": "Mn16 Si28",
"formula_reduced": "Mn4Si7",
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"updated_at": "2021-11-28T01:37:42.227000Z",
"spacegroup": 54
},
{
"id": "mp-1187543",
"created_at": "2022-09-04T14:46:29.763421Z",
"structure_string": "Tl2 S6\n1.0\n3.858097 -6.682420 0.000000\n3.858097 6.682420 0.000000\n0.000000 0.000000 3.533384\nTl S\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.135564 0.271129 0.250000 S\n0.728871 0.864436 0.250000 S\n0.135564 0.864436 0.250000 S\n0.864436 0.728871 0.750000 S\n0.271129 0.135564 0.750000 S\n0.864436 0.135564 0.750000 S\n",
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"elements": [
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],
"chemical_system": "S-Tl",
"density": 5.479096791112355,
"density_atomic": 0.0439098792230119,
"volume": 182.19134603785088,
"volume_molar": 13.71477413867258,
"formula_full": "Tl2 S6",
"formula_reduced": "TlS3",
"formula_anonymous": "AB3",
"energy": -29.26656768,
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"energy_above_hull": null,
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"energy_uncorrected": -26.24856768,
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"updated_at": "2021-11-28T01:37:31.755000Z",
"spacegroup": 194
},
{
"id": "mp-1073816",
"created_at": "2022-09-04T14:46:32.271970Z",
"structure_string": "Mg6 Si6\n1.0\n3.893871 0.000000 0.000000\n-1.831338 5.920945 0.000000\n-1.149644 -1.196824 10.022951\nMg Si\n6 6\ndirect\n0.579432 0.082858 0.855007 Mg\n0.588313 0.926695 0.142095 Mg\n0.305531 0.238528 0.337525 Mg\n0.857948 0.757361 0.662783 Mg\n0.866936 0.497430 0.138625 Mg\n0.303930 0.512511 0.865032 Mg\n0.587628 0.126530 0.593772 Si\n0.987232 0.599440 0.410461 Si\n0.971513 0.806176 0.949243 Si\n0.197510 0.203244 0.050531 Si\n0.574465 0.859651 0.400102 Si\n0.179584 0.389486 0.594765 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.258835982604329,
"density_atomic": 0.05192936981207318,
"volume": 231.08310467519078,
"volume_molar": 11.596791530098441,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -41.20108141,
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"updated_at": "2021-11-28T01:37:33.781000Z",
"spacegroup": 1
}
]
}