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},
{
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"structure_string": "Hg4 P6 Cl2\n1.0\n4.486376 4.007304 0.000000\n-4.486376 4.007304 0.000000\n0.000000 1.046135 7.709307\nHg P Cl\n4 6 2\ndirect\n0.409710 0.137539 0.670905 Hg\n0.862461 0.590290 0.829095 Hg\n0.137539 0.409710 0.170905 Hg\n0.590290 0.862461 0.329095 Hg\n0.172809 0.058471 0.026865 P\n0.941529 0.827191 0.473135 P\n0.827191 0.941529 0.973135 P\n0.807474 0.192526 0.750000 P\n0.192526 0.807474 0.250000 P\n0.058471 0.172809 0.526865 P\n0.372629 0.627371 0.750000 Cl\n0.627371 0.372629 0.250000 Cl\n",
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],
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"density": 6.344483697547273,
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"volume": 277.20004391481615,
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"formula_full": "Hg4 P6 Cl2",
"formula_reduced": "Hg2P3Cl",
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{
"id": "mp-1247234",
"created_at": "2022-09-04T14:43:24.653387Z",
"structure_string": "Mg2 Ti2 In2 S8\n1.0\n6.600132 -0.003753 3.813435\n2.155061 6.125067 3.885230\n0.033514 0.111606 7.568756\nMg Ti In S\n2 2 2 8\ndirect\n0.876390 0.873773 0.873495 Mg\n0.123765 0.126325 0.126425 Mg\n0.500055 0.500043 0.999890 Ti\n0.500133 0.999918 0.499911 Ti\n0.499847 0.500133 0.500326 In\n0.999913 0.499743 0.500292 In\n0.728502 0.748117 0.747861 S\n0.269588 0.236388 0.724185 S\n0.269824 0.724154 0.236347 S\n0.724677 0.251961 0.251633 S\n0.730093 0.275902 0.763579 S\n0.275286 0.747854 0.748157 S\n0.271301 0.251821 0.252257 S\n0.730632 0.763863 0.275644 S\n",
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"elements": [
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"chemical_system": "In-Mg-S-Ti",
"density": 3.451818766305884,
"density_atomic": 0.04615745264748951,
"volume": 303.3096325076652,
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"formula_full": "Mg2 Ti2 In2 S8",
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{
"id": "mp-1193886",
"created_at": "2022-09-04T14:43:24.335046Z",
"structure_string": "Zr16 Ir8 N4\n1.0\n0.000000 6.247826 6.247826\n6.247826 0.000000 6.247826\n6.247826 6.247826 0.000000\nZr Ir N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.815816 0.815816 0.184184 Zr\n0.184184 0.184184 0.815816 Zr\n0.815816 0.184184 0.815816 Zr\n0.184184 0.815816 0.184184 Zr\n0.184184 0.815816 0.815816 Zr\n0.815816 0.184184 0.184184 Zr\n0.434184 0.434184 0.065816 Zr\n0.065816 0.065816 0.434184 Zr\n0.434184 0.065816 0.434184 Zr\n0.065816 0.434184 0.065816 Zr\n0.065816 0.434184 0.434184 Zr\n0.434184 0.065816 0.065816 Zr\n0.770919 0.409694 0.409694 Ir\n0.409694 0.770919 0.409694 Ir\n0.409694 0.409694 0.770919 Ir\n0.409694 0.409694 0.409694 Ir\n0.479081 0.840306 0.840306 Ir\n0.840306 0.479081 0.840306 Ir\n0.840306 0.840306 0.479081 Ir\n0.840306 0.840306 0.840306 Ir\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ir-N-Zr",
"density": 10.394616186833336,
"density_atomic": 0.05740388126424695,
"volume": 487.7718959648001,
"volume_molar": 10.490825058114648,
"formula_full": "Zr16 Ir8 N4",
"formula_reduced": "Zr4Ir2N",
"formula_anonymous": "AB2C4",
"energy": -272.06598449,
"energy_per_atom": -9.716642303214286,
"energy_above_hull": null,
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"spacegroup": 227
},
{
"id": "mp-754441",
"created_at": "2022-09-04T14:43:24.340294Z",
"structure_string": "Mn8 O12 F4\n1.0\n-4.573335 0.040753 0.000154\n-0.081412 9.132240 -3.035729\n0.000298 0.004026 -6.059030\nMn O F\n8 12 4\ndirect\n0.471206 0.238490 0.628306 Mn\n0.521812 0.263119 0.121428 Mn\n0.508913 0.743919 0.383992 Mn\n0.529529 0.753902 0.864229 Mn\n0.990997 0.994964 0.504074 Mn\n0.010971 0.497504 0.747783 Mn\n0.969800 0.005466 0.996145 Mn\n0.002692 0.500915 0.252894 Mn\n0.812118 0.408586 0.045886 O\n0.804336 0.901652 0.797912 O\n0.806520 0.902149 0.298181 O\n0.683775 0.156061 0.924064 O\n0.689792 0.153957 0.421547 O\n0.700205 0.650868 0.672966 O\n0.694278 0.655509 0.171306 O\n0.305798 0.343221 0.828470 O\n0.314865 0.844840 0.576469 O\n0.304366 0.344877 0.327597 O\n0.192237 0.596594 0.451496 O\n0.185729 0.090525 0.705518 O\n0.779500 0.389616 0.555637 F\n0.301760 0.851708 0.076302 F\n0.215678 0.609672 0.946684 F\n0.203124 0.101887 0.201110 F\n",
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.643943788052083,
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"volume": 252.9780981664735,
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"formula_full": "Mn8 O12 F4",
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]
}