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{
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"elements": [
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"C",
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],
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"density": 0.8821066430064709,
"density_atomic": 0.0883202368862193,
"volume": 2853.2532167530885,
"volume_molar": 6.818528767940432,
"formula_full": "Si20 H168 C56 N8",
"formula_reduced": "Si5H42(C7N)2",
"formula_anonymous": "A2B5C14D42",
"energy": -1328.75858965,
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"updated_at": "2021-11-28T01:35:15.968000Z",
"spacegroup": 60
},
{
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"created_at": "2022-09-04T14:41:16.062199Z",
"structure_string": "Zn3 Cu2 H14 S2 O18\n1.0\n5.453295 0.000000 0.000000\n-0.039298 6.442765 0.000000\n-0.043169 -0.838388 10.596897\nZn Cu H S O\n3 2 14 2 18\ndirect\n0.000000 0.000000 0.000000 Zn\n0.491782 0.749771 0.499625 Zn\n0.508218 0.250229 0.500375 Zn\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.778536 0.345166 0.069645 H\n0.221464 0.654834 0.930355 H\n0.645171 0.268558 0.937257 H\n0.354829 0.731442 0.062743 H\n0.801842 0.672616 0.856630 H\n0.198158 0.327384 0.143370 H\n0.579426 0.809804 0.910313 H\n0.420574 0.190196 0.089687 H\n0.882012 0.222740 0.323595 H\n0.117988 0.777260 0.676405 H\n0.305445 0.993835 0.320118 H\n0.694555 0.006165 0.679882 H\n0.310750 0.491519 0.322739 H\n0.689250 0.508481 0.677261 H\n0.227216 0.300218 0.780854 S\n0.772784 0.699782 0.219146 S\n0.210876 0.274179 0.639267 O\n0.789124 0.725821 0.360733 O\n0.487075 0.345564 0.817747 O\n0.512925 0.654436 0.182253 O\n0.069446 0.477834 0.828393 O\n0.930554 0.522166 0.171607 O\n0.139793 0.101928 0.829104 O\n0.860207 0.898072 0.170896 O\n0.318933 0.998485 0.411775 O\n0.681067 0.001515 0.588225 O\n0.316613 0.482804 0.413779 O\n0.683387 0.517196 0.586221 O\n0.861208 0.236793 0.414836 O\n0.138792 0.763207 0.585164 O\n0.289173 0.779642 0.981439 O\n0.710827 0.220358 0.018561 O\n0.748793 0.817074 0.875819 O\n0.251207 0.182926 0.124181 O\n",
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],
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"formula_full": "Zn3 Cu2 H14 S2 O18",
"formula_reduced": "Zn3Cu2H14(SO9)2",
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"updated_at": "2021-11-28T01:35:15.136000Z",
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},
{
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"nsites": 128,
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"elements": [
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],
"chemical_system": "Cr-F-H-Mn-N",
"density": 2.045282455493825,
"density_atomic": 0.12198512827766403,
"volume": 1049.3082378750698,
"volume_molar": 4.936782741493151,
"formula_full": "Mn4 Cr4 H72 N24 F24",
"formula_reduced": "MnCrH18(NF)6",
"formula_anonymous": "ABC6D6E18",
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"formation_energy": null,
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"band_gap": 1.052,
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"total_magnetization": 4.7002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.641000Z",
"spacegroup": 205
},
{
"id": "mp-707532",
"created_at": "2022-09-04T14:41:15.847253Z",
"structure_string": "Na4 H32 Se4 N4 O24\n1.0\n6.427197 0.000000 0.000000\n0.000000 8.470907 0.000000\n0.000000 0.000000 13.225220\nNa H Se N O\n4 32 4 4 24\ndirect\n0.595209 0.739148 0.989232 Na\n0.095209 0.760852 0.010768 Na\n0.404791 0.239148 0.510768 Na\n0.904791 0.260852 0.489232 Na\n0.307502 0.777019 0.810862 H\n0.807502 0.722981 0.189138 H\n0.692498 0.277019 0.689138 H\n0.192498 0.222981 0.310862 H\n0.261793 0.601889 0.846245 H\n0.761793 0.898111 0.153755 H\n0.738207 0.101889 0.653755 H\n0.238207 0.398111 0.346245 H\n0.143286 0.528121 0.584895 H\n0.643286 0.971879 0.415105 H\n0.856714 0.028121 0.915105 H\n0.356714 0.471879 0.084895 H\n0.873030 0.903845 0.829734 H\n0.373030 0.596155 0.170266 H\n0.126970 0.403845 0.670266 H\n0.626970 0.096155 0.329734 H\n0.731265 0.743162 0.649632 H\n0.231265 0.756838 0.350368 H\n0.268735 0.243162 0.850368 H\n0.768735 0.256838 0.149632 H\n0.632468 0.577379 0.705608 H\n0.132468 0.922621 0.294392 H\n0.367532 0.077379 0.794392 H\n0.867532 0.422621 0.205608 H\n0.638924 0.591030 0.577326 H\n0.138924 0.908970 0.422674 H\n0.361076 0.091030 0.922674 H\n0.861076 0.408970 0.077326 H\n0.476252 0.709554 0.643561 H\n0.976252 0.790446 0.356439 H\n0.523748 0.209554 0.856439 H\n0.023748 0.290446 0.143561 H\n0.115853 0.904385 0.628749 Se\n0.615853 0.595615 0.371251 Se\n0.884147 0.404385 0.871251 Se\n0.384147 0.095615 0.128749 Se\n0.119470 0.845553 0.355977 N\n0.619470 0.654447 0.644023 N\n0.880530 0.345553 0.144023 N\n0.380530 0.154447 0.855977 N\n0.313740 0.918436 0.711780 O\n0.813740 0.581564 0.288220 O\n0.686260 0.418436 0.788220 O\n0.186260 0.081564 0.211780 O\n0.885719 0.923938 0.689475 O\n0.385719 0.576062 0.310525 O\n0.114281 0.423938 0.810525 O\n0.614281 0.076062 0.189475 O\n0.128505 0.729151 0.572954 O\n0.628505 0.770849 0.427046 O\n0.871495 0.229151 0.927046 O\n0.371495 0.270849 0.072954 O\n0.361886 0.956596 0.039247 O\n0.861886 0.543404 0.960753 O\n0.638114 0.456596 0.460753 O\n0.138114 0.043404 0.539247 O\n0.822642 0.796610 0.131288 O\n0.322642 0.703390 0.868712 O\n0.177358 0.296610 0.368712 O\n0.677358 0.203390 0.631288 O\n0.850368 0.912357 0.903421 O\n0.350368 0.587643 0.096579 O\n0.149632 0.412357 0.596579 O\n0.649632 0.087643 0.403421 O\n",
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},
{
"id": "mp-21350",
"created_at": "2022-09-04T14:41:16.733990Z",
"structure_string": "Pr4 Mg2 Ge4\n1.0\n7.532260 0.000000 0.000000\n0.000000 7.532260 0.000000\n0.000000 0.000000 4.439674\nPr Mg Ge\n4 2 4\ndirect\n0.321203 0.821203 0.500000 Pr\n0.821203 0.678797 0.500000 Pr\n0.178797 0.321203 0.500000 Pr\n0.678797 0.178797 0.500000 Pr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.120530 0.620530 0.000000 Ge\n0.620530 0.879470 0.000000 Ge\n0.879470 0.379470 0.000000 Ge\n0.379470 0.120530 0.000000 Ge\n",
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],
"chemical_system": "Ge-Mg-Pr",
"density": 5.951675571797888,
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"formula_full": "Pr4 Mg2 Ge4",
"formula_reduced": "Pr2MgGe2",
"formula_anonymous": "AB2C2",
"energy": -48.34867561,
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"updated_at": "2021-11-28T01:35:14.541000Z",
"spacegroup": 127
}
]
}