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{
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{
"id": "mp-561467",
"created_at": "2022-09-04T14:46:37.319454Z",
"structure_string": "Y2 Ag6 P4 S16\n1.0\n4.671627 8.611754 0.000000\n-4.671627 8.611754 0.000000\n0.000000 5.228190 7.920869\nY Ag P S\n2 6 4 16\ndirect\n0.034742 0.965258 0.250000 Y\n0.965258 0.034742 0.750000 Y\n0.769579 0.535708 0.225269 Ag\n0.464292 0.230421 0.274731 Ag\n0.230421 0.464292 0.774731 Ag\n0.535708 0.769579 0.725269 Ag\n0.430035 0.569965 0.250000 Ag\n0.569965 0.430035 0.750000 Ag\n0.855639 0.339835 0.932190 P\n0.660165 0.144361 0.567810 P\n0.144361 0.660165 0.067810 P\n0.339835 0.855639 0.432190 P\n0.217257 0.865307 0.921001 S\n0.629441 0.101512 0.813067 S\n0.321098 0.428631 0.022581 S\n0.101512 0.629441 0.313067 S\n0.738976 0.926463 0.519051 S\n0.782743 0.134693 0.078999 S\n0.073537 0.261024 0.980949 S\n0.261024 0.073537 0.480949 S\n0.926463 0.738976 0.019051 S\n0.865307 0.217257 0.421001 S\n0.898488 0.370559 0.686933 S\n0.370559 0.898488 0.186933 S\n0.678902 0.571369 0.977419 S\n0.428631 0.321098 0.522581 S\n0.134693 0.782743 0.578999 S\n0.571369 0.678902 0.477419 S\n",
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"formula_full": "Y2 Ag6 P4 S16",
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"updated_at": "2021-11-28T01:37:47.978000Z",
"spacegroup": 15
},
{
"id": "mp-1147619",
"created_at": "2022-09-04T14:46:58.408552Z",
"structure_string": "Li6 Y2 Br12\n1.0\n5.992969 3.494484 0.000000\n-5.992969 3.494484 0.000000\n0.000000 2.250781 13.210882\nLi Y Br\n6 2 12\ndirect\n0.679407 0.839768 0.999457 Li\n0.092420 0.907580 0.750000 Li\n0.160232 0.320593 0.500543 Li\n0.839768 0.679407 0.499457 Li\n0.907580 0.092420 0.250000 Li\n0.320593 0.160232 0.000543 Li\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.365840 0.877924 0.880868 Br\n0.715232 0.555516 0.879005 Br\n0.040104 0.200573 0.881231 Br\n0.799427 0.959896 0.618769 Br\n0.444484 0.284768 0.620995 Br\n0.122076 0.634160 0.619132 Br\n0.877924 0.365840 0.380868 Br\n0.200573 0.040104 0.381231 Br\n0.555516 0.715232 0.379005 Br\n0.959896 0.799427 0.118769 Br\n0.284768 0.444484 0.120995 Br\n0.634160 0.122076 0.119132 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Y",
"Br"
],
"chemical_system": "Br-Li-Y",
"density": 3.536064509427429,
"density_atomic": 0.03614457304173494,
"volume": 553.3334140344296,
"volume_molar": 16.66125853263347,
"formula_full": "Li6 Y2 Br12",
"formula_reduced": "Li3YBr6",
"formula_anonymous": "AB3C6",
"energy": -84.07579008,
"energy_per_atom": -4.203789504,
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"updated_at": "2021-11-28T01:37:47.980000Z",
"spacegroup": 15
},
{
"id": "mp-557997",
"created_at": "2022-09-04T14:46:39.033871Z",
"structure_string": "Ca4 Se4 O12\n1.0\n6.859658 0.000000 0.000000\n0.000000 6.533359 0.000000\n0.000000 4.977196 6.614896\nCa Se O\n4 4 12\ndirect\n0.125862 0.149480 0.123513 Ca\n0.374138 0.149480 0.623513 Ca\n0.625862 0.850520 0.376487 Ca\n0.874138 0.850520 0.876487 Ca\n0.661474 0.352231 0.904702 Se\n0.838526 0.352231 0.404702 Se\n0.161474 0.647769 0.595298 Se\n0.338526 0.647769 0.095298 Se\n0.581144 0.399918 0.686426 O\n0.081144 0.600082 0.813574 O\n0.314067 0.915229 0.480831 O\n0.918856 0.399918 0.186426 O\n0.970539 0.791305 0.426861 O\n0.418856 0.600082 0.313574 O\n0.029461 0.208695 0.573139 O\n0.185933 0.915229 0.980831 O\n0.529461 0.791305 0.926861 O\n0.685933 0.084771 0.519169 O\n0.814067 0.084771 0.019169 O\n0.470539 0.208695 0.073139 O\n",
"nsites": 20,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Ca-O-Se",
"density": 3.742464445560804,
"density_atomic": 0.06746336329565403,
"volume": 296.4572031837671,
"volume_molar": 8.926535034442828,
"formula_full": "Ca4 Se4 O12",
"formula_reduced": "CaSeO3",
"formula_anonymous": "ABC3",
"energy": -127.52011821,
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"updated_at": "2021-11-28T01:37:47.982000Z",
"spacegroup": 14
},
{
"id": "mp-16472",
"created_at": "2022-09-04T14:46:56.051799Z",
"structure_string": "Yb1 Tl1 S2\n1.0\n6.855152 -2.045847 0.000000\n6.855152 2.045847 0.000000\n6.244591 0.000000 3.490514\nYb Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tl\n0.742288 0.742288 0.742288 S\n0.257712 0.257712 0.257712 S\n",
"nsites": 4,
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"elements": [
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"S"
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"density": 7.488978985550222,
"density_atomic": 0.04085548504812528,
"volume": 97.90607051386719,
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"formula_full": "Yb1 Tl1 S2",
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"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.986000Z",
"spacegroup": 166
},
{
"id": "mp-5808",
"created_at": "2022-09-04T14:46:42.577286Z",
"structure_string": "Rb1 Nd1 Te2\n1.0\n8.686045 -2.327195 0.000000\n8.686045 2.327195 0.000000\n8.062535 0.000000 3.982304\nRb Nd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.265047 0.265047 0.265047 Te\n0.734953 0.734953 0.734953 Te\n",
"nsites": 4,
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"elements": [
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"Nd",
"Te"
],
"chemical_system": "Nd-Rb-Te",
"density": 5.00139093852432,
"density_atomic": 0.024845099222981653,
"volume": 160.99754579768432,
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"formula_full": "Rb1 Nd1 Te2",
"formula_reduced": "RbNdTe2",
"formula_anonymous": "ABC2",
"energy": -18.48985473,
"energy_per_atom": -4.6224636825,
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"energy_uncorrected": -17.64585473,
"band_gap": 1.2994,
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"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.988000Z",
"spacegroup": 166
},
{
"id": "mp-1389035",
"created_at": "2022-09-04T14:46:54.153856Z",
"structure_string": "Y2 Sb2 O6\n1.0\n1.887499 -3.269245 0.000000\n1.887499 3.269245 0.000000\n0.000000 0.000000 12.859533\nY Sb O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.333333 0.666667 0.425514 O\n0.666667 0.333333 0.925514 O\n0.666667 0.333333 0.574486 O\n0.333333 0.666667 0.074486 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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"elements": [
"Y",
"Sb",
"O"
],
"chemical_system": "O-Sb-Y",
"density": 5.412847293303265,
"density_atomic": 0.06301016380885181,
"volume": 158.70455487683046,
"volume_molar": 9.557411687214174,
"formula_full": "Y2 Sb2 O6",
"formula_reduced": "YSbO3",
"formula_anonymous": "ABC3",
"energy": -77.45969549,
"energy_per_atom": -7.745969549,
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"updated_at": "2021-11-28T01:37:47.989000Z",
"spacegroup": 194
},
{
"id": "mp-1203502",
"created_at": "2022-09-04T14:46:54.760720Z",
"structure_string": "K4 Ti16 Cl44\n1.0\n6.844921 0.000000 0.000000\n0.000000 13.234603 0.000000\n0.000000 0.000000 16.972427\nK Ti Cl\n4 16 44\ndirect\n0.250000 0.495774 0.760233 K\n0.250000 0.995774 0.739767 K\n0.750000 0.504226 0.239767 K\n0.750000 0.004226 0.260233 K\n0.250000 0.315852 0.349991 Ti\n0.250000 0.815852 0.150009 Ti\n0.750000 0.684148 0.650009 Ti\n0.750000 0.184148 0.849991 Ti\n0.035217 0.254061 0.492729 Ti\n0.464783 0.754061 0.007271 Ti\n0.535217 0.745939 0.507271 Ti\n0.964783 0.245939 0.992729 Ti\n0.964783 0.745939 0.507271 Ti\n0.535217 0.245939 0.992729 Ti\n0.464783 0.254061 0.492729 Ti\n0.035217 0.754061 0.007271 Ti\n0.250000 0.319085 0.156729 Ti\n0.250000 0.819085 0.343271 Ti\n0.750000 0.680915 0.843271 Ti\n0.750000 0.180915 0.656729 Ti\n0.250000 0.152556 0.411049 Cl\n0.250000 0.652556 0.088951 Cl\n0.750000 0.847444 0.588951 Cl\n0.750000 0.347444 0.911049 Cl\n0.250000 0.335622 0.582837 Cl\n0.250000 0.835622 0.917163 Cl\n0.750000 0.664378 0.417163 Cl\n0.750000 0.164378 0.082837 Cl\n0.998000 0.094965 0.916126 Cl\n0.502000 0.594965 0.583874 Cl\n0.498000 0.905035 0.083874 Cl\n0.002000 0.405035 0.416126 Cl\n0.002000 0.905035 0.083874 Cl\n0.498000 0.405035 0.416126 Cl\n0.502000 0.094965 0.916126 Cl\n0.998000 0.594965 0.583874 Cl\n0.250000 0.463748 0.250516 Cl\n0.250000 0.963748 0.249484 Cl\n0.750000 0.536252 0.749484 Cl\n0.750000 0.036252 0.750516 Cl\n0.011925 0.248582 0.250663 Cl\n0.488075 0.748582 0.249337 Cl\n0.511925 0.751418 0.749337 Cl\n0.988075 0.251418 0.750663 Cl\n0.988075 0.751418 0.749337 Cl\n0.511925 0.251418 0.750663 Cl\n0.488075 0.248582 0.250663 Cl\n0.011925 0.748582 0.249337 Cl\n0.250000 0.322023 0.921395 Cl\n0.250000 0.822023 0.578605 Cl\n0.750000 0.677977 0.078605 Cl\n0.750000 0.177977 0.421395 Cl\n0.250000 0.168962 0.073130 Cl\n0.250000 0.668962 0.426870 Cl\n0.750000 0.831038 0.926870 Cl\n0.750000 0.331038 0.573130 Cl\n0.005314 0.103011 0.581424 Cl\n0.494686 0.603011 0.918576 Cl\n0.505314 0.896989 0.418576 Cl\n0.994686 0.396989 0.081424 Cl\n0.994686 0.896989 0.418576 Cl\n0.505314 0.396989 0.081424 Cl\n0.494686 0.103011 0.581424 Cl\n0.005314 0.603011 0.918576 Cl\n",
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"volume": 1537.5289711368573,
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"formula_full": "K4 Ti16 Cl44",
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{
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{
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}