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{
"id": "mp-1199816",
"created_at": "2022-09-04T14:44:14.674451Z",
"structure_string": "Cu8 H96 C8 N48 Cl32 O8\n1.0\n10.394633 0.000000 0.000000\n0.000000 11.640205 0.000000\n0.000000 0.000000 18.795715\nCu H C N Cl O\n8 96 8 48 32 8\ndirect\n0.014755 0.241365 0.485664 Cu\n0.514755 0.258635 0.514336 Cu\n0.985245 0.741365 0.014336 Cu\n0.485245 0.758635 0.985664 Cu\n0.985245 0.758635 0.514336 Cu\n0.485245 0.741365 0.485664 Cu\n0.014755 0.258635 0.985664 Cu\n0.514755 0.241365 0.014336 Cu\n0.254651 0.372932 0.881932 H\n0.754651 0.127068 0.118068 H\n0.745349 0.872932 0.618068 H\n0.245349 0.627068 0.381932 H\n0.745349 0.627068 0.118068 H\n0.245349 0.872932 0.881932 H\n0.254651 0.127068 0.381932 H\n0.754651 0.372932 0.618068 H\n0.250265 0.442018 0.808210 H\n0.750265 0.057982 0.191790 H\n0.749735 0.942018 0.691790 H\n0.249735 0.557982 0.308210 H\n0.749735 0.557982 0.191790 H\n0.249735 0.942018 0.808210 H\n0.250265 0.057982 0.308210 H\n0.750265 0.442018 0.691790 H\n0.933135 0.142208 0.674873 H\n0.433135 0.357792 0.325127 H\n0.066865 0.642208 0.825127 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N\n0.597278 0.241958 0.742233 N\n0.246810 0.134170 0.490155 Cl\n0.746810 0.365830 0.509845 Cl\n0.753190 0.634170 0.009845 Cl\n0.253190 0.865830 0.990155 Cl\n0.753190 0.865830 0.509845 Cl\n0.253190 0.634170 0.490155 Cl\n0.246810 0.365830 0.990155 Cl\n0.746810 0.134170 0.009845 Cl\n0.090071 0.381186 0.410768 Cl\n0.590071 0.118814 0.589232 Cl\n0.909929 0.881186 0.089232 Cl\n0.409929 0.618814 0.910768 Cl\n0.909929 0.618814 0.589232 Cl\n0.409929 0.881186 0.410768 Cl\n0.090071 0.118814 0.910768 Cl\n0.590071 0.381186 0.089232 Cl\n0.932760 0.125088 0.398038 Cl\n0.432760 0.374912 0.601962 Cl\n0.067240 0.625088 0.101962 Cl\n0.567240 0.874912 0.898038 Cl\n0.067240 0.874912 0.601962 Cl\n0.567240 0.625088 0.398038 Cl\n0.932760 0.374912 0.898038 Cl\n0.432760 0.125088 0.101962 Cl\n0.329342 0.074302 0.734141 Cl\n0.829342 0.425698 0.265859 Cl\n0.670658 0.574302 0.765859 Cl\n0.170658 0.925698 0.234141 Cl\n0.670658 0.925698 0.265859 Cl\n0.170658 0.574302 0.734141 Cl\n0.329342 0.425698 0.234141 Cl\n0.829342 0.074302 0.765859 Cl\n0.260181 0.364559 0.828761 O\n0.760181 0.135441 0.171239 O\n0.739819 0.864559 0.671239 O\n0.239819 0.635441 0.328761 O\n0.739819 0.635441 0.171239 O\n0.239819 0.864559 0.828761 O\n0.260181 0.135441 0.328761 O\n0.760181 0.364559 0.671239 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.9247333942786786,
"density_atomic": 0.08794301589852521,
"volume": 2274.1999231726822,
"volume_molar": 6.847776026863539,
"formula_full": "Cu8 H96 C8 N48 Cl32 O8",
"formula_reduced": "CuH12CN6Cl4O",
"formula_anonymous": "ABCD4E6F12",
"energy": -1043.98961775,
"energy_per_atom": -5.21994808875,
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"band_gap": 0.6396,
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"is_magnetic": true,
"total_magnetization": 8.3318573,
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"updated_at": "2021-11-28T01:36:42.337000Z",
"spacegroup": 61
},
{
"id": "mp-723059",
"created_at": "2022-09-04T14:42:12.169133Z",
"structure_string": "Li12 Nd8 H24 N36 O120\n1.0\n13.478330 0.000000 0.000000\n0.000000 13.478330 0.000000\n0.000000 0.000000 13.478330\nLi Nd H N O\n12 8 24 36 120\ndirect\n0.201287 0.949463 0.777554 Li\n0.222446 0.701287 0.550537 Li\n0.449463 0.722446 0.798713 Li\n0.701287 0.550537 0.222446 Li\n0.722446 0.798713 0.449463 Li\n0.949463 0.777554 0.201287 Li\n0.798713 0.449463 0.722446 Li\n0.777554 0.201287 0.949463 Li\n0.550537 0.222446 0.701287 Li\n0.298713 0.050537 0.277554 Li\n0.277554 0.298713 0.050537 Li\n0.050537 0.277554 0.298713 Li\n0.034233 0.534233 0.965767 Nd\n0.534233 0.965767 0.034233 Nd\n0.965767 0.034233 0.534233 Nd\n0.465767 0.465767 0.465767 Nd\n0.778554 0.778554 0.778554 Nd\n0.221446 0.278554 0.721446 Nd\n0.278554 0.721446 0.221446 Nd\n0.721446 0.221446 0.278554 Nd\n0.863025 0.487081 0.533075 H\n0.466925 0.363025 0.012919 H\n0.987081 0.966925 0.136975 H\n0.363025 0.012919 0.466925 H\n0.966925 0.136975 0.987081 H\n0.487081 0.533075 0.863025 H\n0.136975 0.987081 0.966925 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"nsites": 200,
"nelements": 5,
"elements": [
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],
"chemical_system": "H-Li-N-Nd-O",
"density": 2.4994681005145187,
"density_atomic": 0.081681130456272,
"volume": 2448.545935674458,
"volume_molar": 7.372744140978746,
"formula_full": "Li12 Nd8 H24 N36 O120",
"formula_reduced": "Li3Nd2H6(N3O10)3",
"formula_anonymous": "A2B3C6D9E30",
"energy": -1316.88179387,
"energy_per_atom": -6.584408969349999,
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"energy_uncorrected": -1234.44179387,
"band_gap": 3.5123,
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"is_magnetic": false,
"total_magnetization": 0.0075655,
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"updated_at": "2021-11-28T01:35:37.162000Z",
"spacegroup": 198
},
{
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{
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{
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{
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{
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{
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}