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{
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{
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{
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{
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{
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"structure_string": "Sm12 Ge8 Rh8\n1.0\n5.651319 0.000000 0.000000\n0.000000 8.068310 0.000000\n0.000000 0.000000 13.391608\nSm Ge Rh\n12 8 8\ndirect\n0.143745 0.398534 0.101171 Sm\n0.856255 0.601466 0.898829 Sm\n0.856255 0.601466 0.601171 Sm\n0.856255 0.898534 0.398829 Sm\n0.143745 0.398534 0.398829 Sm\n0.143745 0.101466 0.601171 Sm\n0.143745 0.101466 0.898829 Sm\n0.856255 0.898534 0.101171 Sm\n0.635413 0.259083 0.250000 Sm\n0.364587 0.740917 0.750000 Sm\n0.364587 0.759083 0.250000 Sm\n0.635413 0.240917 0.750000 Sm\n0.141964 0.113232 0.250000 Ge\n0.858036 0.886768 0.750000 Ge\n0.858036 0.613232 0.250000 Ge\n0.141964 0.386768 0.750000 Ge\n0.638854 0.250000 0.000000 Ge\n0.361146 0.750000 0.000000 Ge\n0.361146 0.750000 0.500000 Ge\n0.638854 0.250000 0.500000 Ge\n0.370744 0.035187 0.092251 Rh\n0.629256 0.964813 0.907749 Rh\n0.629256 0.964813 0.592251 Rh\n0.629256 0.535187 0.407749 Rh\n0.370744 0.035187 0.407749 Rh\n0.370744 0.464813 0.592251 Rh\n0.370744 0.464813 0.907749 Rh\n0.629256 0.535187 0.092251 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Rh-Sm",
"density": 8.725913813512083,
"density_atomic": 0.04585565532028769,
"volume": 610.6117076384273,
"volume_molar": 13.132820189652062,
"formula_full": "Sm12 Ge8 Rh8",
"formula_reduced": "Sm3(GeRh)2",
"formula_anonymous": "A2B2C3",
"energy": -177.08224681,
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"updated_at": "2021-11-28T01:36:46.227000Z",
"spacegroup": 57
},
{
"id": "mp-1196451",
"created_at": "2022-09-04T14:45:05.192675Z",
"structure_string": "Ga6 Sb14 S16 Cl28\n1.0\n12.297628 0.000000 0.000000\n0.000000 8.999599 0.000000\n0.000000 0.949974 17.442735\nGa Sb S Cl\n6 14 16 28\ndirect\n0.142716 0.720005 0.963209 Ga\n0.642716 0.279995 0.036791 Ga\n0.619312 0.766831 0.735771 Ga\n0.119312 0.233169 0.264229 Ga\n0.131954 0.733936 0.529999 Ga\n0.631954 0.266064 0.470001 Ga\n0.130776 0.314998 0.755276 Sb\n0.630776 0.685002 0.244724 Sb\n0.924742 0.046716 0.852720 Sb\n0.424742 0.953284 0.147280 Sb\n0.856841 0.437574 0.849211 Sb\n0.356841 0.562426 0.150789 Sb\n0.849606 0.249035 0.655549 Sb\n0.349606 0.750965 0.344451 Sb\n0.403598 0.427938 0.656071 Sb\n0.903598 0.572062 0.343929 Sb\n0.335544 0.037886 0.675492 Sb\n0.835544 0.962114 0.324508 Sb\n0.415171 0.243781 0.859300 Sb\n0.915171 0.756219 0.140700 Sb\n0.009557 0.087472 0.717314 S\n0.509557 0.912528 0.282686 S\n0.759838 0.200587 0.825951 S\n0.259838 0.799413 0.174049 S\n0.021629 0.278031 0.893179 S\n0.521629 0.721969 0.106821 S\n0.922518 0.476190 0.712990 S\n0.422518 0.523810 0.287010 S\n0.240455 0.267921 0.619485 S\n0.740455 0.732079 0.380515 S\n0.500774 0.189424 0.692980 S\n0.000774 0.810576 0.307020 S\n0.252973 0.088084 0.809221 S\n0.752973 0.911916 0.190779 S\n0.339877 0.472542 0.790509 S\n0.839877 0.527458 0.209491 S\n0.309005 0.277633 0.973981 Cl\n0.809005 0.722367 0.026019 Cl\n0.964111 0.305217 0.546581 Cl\n0.464111 0.694783 0.453419 Cl\n0.320288 0.714101 0.961985 Cl\n0.820288 0.285899 0.038015 Cl\n0.079791 0.546010 0.045764 Cl\n0.579791 0.453990 0.954236 Cl\n0.088148 0.940962 0.997735 Cl\n0.588148 0.059038 0.002265 Cl\n0.073524 0.683561 0.847846 Cl\n0.573524 0.316439 0.152154 Cl\n0.630458 0.518970 0.753431 Cl\n0.130458 0.481030 0.246569 Cl\n0.541735 0.811751 0.624310 Cl\n0.041735 0.188249 0.375690 Cl\n0.789695 0.847755 0.737376 Cl\n0.289695 0.152245 0.262624 Cl\n0.518437 0.861107 0.824321 Cl\n0.018437 0.138893 0.175679 Cl\n0.189612 0.661678 0.648038 Cl\n0.689612 0.338322 0.351962 Cl\n0.955931 0.763167 0.528843 Cl\n0.455931 0.236833 0.471157 Cl\n0.178616 0.560353 0.450368 Cl\n0.678616 0.439647 0.549632 Cl\n0.220717 0.940616 0.497995 Cl\n0.720717 0.059384 0.502005 Cl\n",
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"elements": [
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"S",
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],
"chemical_system": "Cl-Ga-S-Sb",
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"density_atomic": 0.033152850926092534,
"volume": 1930.4523807824203,
"volume_molar": 18.164774949295087,
"formula_full": "Ga6 Sb14 S16 Cl28",
"formula_reduced": "Ga3Sb7(S4Cl7)2",
"formula_anonymous": "A3B7C8D14",
"energy": -265.65115476,
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"energy_uncorrected": -240.41115476,
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"updated_at": "2021-11-28T01:36:53.526000Z",
"spacegroup": 4
},
{
"id": "mp-11788",
"created_at": "2022-09-04T14:45:05.358990Z",
"structure_string": "Yb2 Sm2 Se6\n1.0\n2.037014 -7.217501 0.000000\n2.037014 7.217501 0.000000\n0.000000 0.000000 9.260563\nYb Sm Se\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.248302 0.751698 0.750000 Sm\n0.751698 0.248302 0.250000 Sm\n0.111280 0.888720 0.250000 Se\n0.888720 0.111280 0.750000 Se\n0.642776 0.357224 0.576049 Se\n0.357224 0.642776 0.423951 Se\n0.642776 0.357224 0.923951 Se\n0.357224 0.642776 0.076049 Se\n",
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"elements": [
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],
"chemical_system": "Se-Sm-Yb",
"density": 6.833386105567229,
"density_atomic": 0.03672414954074319,
"volume": 272.3003834004546,
"volume_molar": 16.398312378395055,
"formula_full": "Yb2 Sm2 Se6",
"formula_reduced": "YbSmSe3",
"formula_anonymous": "ABC3",
"energy": -52.56558892,
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"updated_at": "2021-11-28T01:36:53.800000Z",
"spacegroup": 63
}
]
}