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{
"id": "mp-1188303",
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{
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"structure_string": "Lu4 Si12 Ni20\n1.0\n0.000000 -3.728993 0.000000\n-18.490671 0.000000 0.000000\n0.000000 0.000000 -6.658980\nLu Si Ni\n4 12 20\ndirect\n0.750000 0.643671 0.122574 Lu\n0.250000 0.356329 0.877426 Lu\n0.250000 0.856329 0.622574 Lu\n0.750000 0.143671 0.377426 Lu\n0.750000 0.738264 0.622082 Si\n0.250000 0.261736 0.377918 Si\n0.250000 0.761736 0.122082 Si\n0.750000 0.238264 0.877918 Si\n0.750000 0.924300 0.348759 Si\n0.250000 0.075700 0.651241 Si\n0.250000 0.575700 0.848759 Si\n0.750000 0.424300 0.151241 Si\n0.750000 0.914703 0.910398 Si\n0.250000 0.085297 0.089602 Si\n0.250000 0.585297 0.410398 Si\n0.750000 0.414703 0.589602 Si\n0.750000 0.800084 0.317583 Ni\n0.250000 0.199916 0.682417 Ni\n0.250000 0.699916 0.817583 Ni\n0.750000 0.300084 0.182417 Ni\n0.750000 0.994671 0.630929 Ni\n0.250000 0.005329 0.369071 Ni\n0.250000 0.505329 0.130929 Ni\n0.750000 0.494671 0.869071 Ni\n0.750000 0.513524 0.381165 Ni\n0.250000 0.486476 0.618835 Ni\n0.250000 0.986476 0.881165 Ni\n0.750000 0.013524 0.118835 Ni\n0.750000 0.794019 0.929694 Ni\n0.250000 0.205981 0.070306 Ni\n0.250000 0.705981 0.429694 Ni\n0.750000 0.294019 0.570306 Ni\n0.750000 0.614327 0.642164 Ni\n0.250000 0.385673 0.357836 Ni\n0.250000 0.885673 0.142164 Ni\n0.750000 0.114327 0.857836 Ni\n",
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"elements": [
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"density": 7.995380534535834,
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{
"id": "mp-510280",
"created_at": "2022-09-04T14:47:10.736277Z",
"structure_string": "Ce2 Ag2 Sb4\n1.0\n4.410020 0.000000 0.000000\n0.000000 4.410020 0.000000\n0.000000 0.000000 10.497458\nCe Ag Sb\n2 2 4\ndirect\n0.500000 0.000000 0.235286 Ce\n0.000000 0.500000 0.764714 Ce\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.681964 Sb\n0.000000 0.500000 0.318036 Sb\n",
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{
"id": "mp-1224889",
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"structure_string": "Ga1 Fe4\n1.0\n0.000000 2.067546 9.947205\n1.479923 0.000000 9.947205\n1.479923 2.067546 0.000000\nGa Fe\n1 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.398371 0.398371 0.601629 Fe\n0.799895 0.799895 0.200105 Fe\n0.200105 0.200105 0.799895 Fe\n0.601629 0.601629 0.398371 Fe\n",
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"density": 7.995469971563827,
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{
"id": "mp-961687",
"created_at": "2022-09-04T14:44:17.843142Z",
"structure_string": "Zr1 Sn1 Pd1\n1.0\n0.000000 3.202693 3.202693\n3.202693 0.000000 3.202693\n3.202693 3.202693 0.000000\nZr Sn Pd\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "mp-560456",
"created_at": "2022-09-04T14:45:00.184395Z",
"structure_string": "Hg16 Te16 O56\n1.0\n6.985454 -12.058345 0.000000\n6.985454 12.058345 0.000000\n0.000000 0.000000 7.577964\nHg Te O\n16 16 56\ndirect\n0.235827 0.726900 0.520255 Hg\n0.494936 0.754263 0.953576 Hg\n0.754263 0.494936 0.046424 Hg\n0.726900 0.235827 0.479745 Hg\n0.251844 0.011673 0.951676 Hg\n0.283615 0.283615 0.000000 Hg\n0.291704 0.291704 0.500000 Hg\n0.791704 0.791704 0.000000 Hg\n0.735827 0.226900 0.979745 Hg\n0.254263 0.994936 0.453576 Hg\n0.994936 0.254263 0.546424 Hg\n0.011673 0.251844 0.048324 Hg\n0.511673 0.751844 0.451676 Hg\n0.783615 0.783615 0.500000 Hg\n0.751844 0.511673 0.548324 Hg\n0.226900 0.735827 0.020255 Hg\n0.464701 0.967546 0.739530 Te\n0.042505 0.041028 0.250028 Te\n0.967546 0.464701 0.260470 Te\n0.541028 0.542505 0.750028 Te\n0.755433 0.031073 0.249660 Te\n0.964701 0.467546 0.760470 Te\n0.249941 0.479740 0.756857 Te\n0.031073 0.755433 0.750340 Te\n0.749941 0.979740 0.743143 Te\n0.979740 0.749941 0.256857 Te\n0.255433 0.531073 0.250340 Te\n0.479740 0.249941 0.243143 Te\n0.531073 0.255433 0.749660 Te\n0.542505 0.541028 0.249972 Te\n0.041028 0.042505 0.749972 Te\n0.467546 0.964701 0.239530 Te\n0.064852 0.917933 0.709608 O\n0.564852 0.417933 0.790392 O\n0.695759 0.631333 0.694849 O\n0.950700 0.590654 0.190146 O\n0.377105 0.209439 0.441065 O\n0.195759 0.131333 0.805151 O\n0.662916 0.507418 0.273293 O\n0.090654 0.450700 0.690146 O\n0.867356 0.310717 0.733069 O\n0.136038 0.820281 0.945126 O\n0.209439 0.377105 0.558935 O\n0.877105 0.709439 0.058935 O\n0.071688 0.628090 0.782448 O\n0.383175 0.190593 0.044174 O\n0.507418 0.662916 0.726707 O\n0.587125 0.587125 0.000000 O\n0.443438 0.381721 0.195862 O\n0.709439 0.877105 0.941065 O\n0.440319 0.993176 0.992277 O\n0.500035 0.845452 0.195202 O\n0.590654 0.950700 0.809854 O\n0.320281 0.636038 0.445126 O\n0.571688 0.128090 0.717552 O\n0.495275 0.495275 0.500000 O\n0.690593 0.883175 0.544174 O\n0.943438 0.881721 0.304138 O\n0.845452 0.500035 0.804798 O\n0.793074 0.124751 0.454933 O\n0.345452 0.000035 0.695202 O\n0.493176 0.940319 0.492277 O\n0.993176 0.440319 0.007723 O\n0.820281 0.136038 0.054874 O\n0.124751 0.793074 0.545067 O\n0.631333 0.695759 0.305151 O\n0.293074 0.624751 0.045067 O\n0.917933 0.064852 0.290392 O\n0.087125 0.087125 0.500000 O\n0.450700 0.090654 0.309854 O\n0.881721 0.943438 0.695862 O\n0.940319 0.493176 0.507723 O\n0.000035 0.345452 0.304798 O\n0.628090 0.071688 0.217552 O\n0.883175 0.690593 0.455826 O\n0.007418 0.162916 0.773293 O\n0.162916 0.007418 0.226707 O\n0.624751 0.293074 0.954933 O\n0.310717 0.867356 0.266931 O\n0.810717 0.367356 0.233069 O\n0.128090 0.571688 0.282448 O\n0.367356 0.810717 0.766931 O\n0.636038 0.320281 0.554874 O\n0.381721 0.443438 0.804138 O\n0.995275 0.995275 0.000000 O\n0.131333 0.195759 0.194849 O\n0.190593 0.383175 0.955826 O\n0.417933 0.564852 0.209608 O\n",
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{
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{
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{
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.77997629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0235872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.454000Z",
"spacegroup": 194
},
{
"id": "mp-754011",
"created_at": "2022-09-04T14:43:06.477869Z",
"structure_string": "Li2 Bi6 O12\n1.0\n4.625035 -4.886329 0.000000\n4.625035 4.886329 0.000000\n-0.537351 0.000000 6.706595\nLi Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.565905 0.083826 0.257636 Bi\n0.083826 0.257636 0.565905 Bi\n0.742364 0.434095 0.916174 Bi\n0.257636 0.565905 0.083826 Bi\n0.916174 0.742364 0.434095 Bi\n0.434095 0.916174 0.742364 Bi\n0.680155 0.088775 0.921853 O\n0.911225 0.078147 0.319845 O\n0.405197 0.188770 0.530132 O\n0.078147 0.319845 0.911225 O\n0.530132 0.405197 0.188770 O\n0.811230 0.469868 0.594803 O\n0.188770 0.530132 0.405197 O\n0.469868 0.594803 0.811230 O\n0.921853 0.680155 0.088775 O\n0.594803 0.811230 0.469868 O\n0.088775 0.921853 0.680155 O\n0.319845 0.911225 0.078147 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 7.996499573185815,
"density_atomic": 0.06597815860561826,
"volume": 303.13061811180853,
"volume_molar": 9.127476254675582,
"formula_full": "Li2 Bi6 O12",
"formula_reduced": "Li(BiO2)3",
"formula_anonymous": "AB3C6",
"energy": -118.01796138,
"energy_per_atom": -5.900898069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.77396138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.852000Z",
"spacegroup": 148
}
]
}