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{
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{
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{
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{
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"structure_string": "Zn2 Se2\n1.0\n4.107702 0.000000 0.000000\n0.000000 4.107702 0.000000\n0.000000 0.000000 6.070350\nZn Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.246280 Se\n0.500000 0.000000 0.753720 Se\n",
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{
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{
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"created_at": "2022-09-04T14:41:15.867057Z",
"structure_string": "Ba1 Mg14 Bi1\n1.0\n6.689609 0.011487 0.000000\n-3.334856 5.776140 0.000000\n0.000000 0.000000 10.592845\nBa Mg Bi\n1 14 1\ndirect\n0.169245 0.334622 0.125000 Ba\n0.164817 0.332408 0.625000 Mg\n0.162110 0.831055 0.625000 Mg\n0.665382 0.325693 0.125000 Mg\n0.669441 0.337181 0.625000 Mg\n0.665382 0.839688 0.125000 Mg\n0.669441 0.832259 0.625000 Mg\n0.341156 0.163737 0.393067 Mg\n0.341156 0.163737 0.856933 Mg\n0.341156 0.677420 0.393067 Mg\n0.341156 0.677420 0.856933 Mg\n0.819413 0.159707 0.390249 Mg\n0.819413 0.159707 0.859751 Mg\n0.827130 0.663565 0.374773 Mg\n0.827130 0.663565 0.875227 Mg\n0.176471 0.838235 0.125000 Bi\n",
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{
"id": "mp-14858",
"created_at": "2022-09-04T14:40:34.762522Z",
"structure_string": "Rb8 Tc12 S26\n1.0\n8.464091 4.950151 0.000000\n-8.464091 4.950151 0.000000\n0.000000 2.216747 14.057964\nRb Tc S\n8 12 26\ndirect\n0.092616 0.378735 0.620388 Rb\n0.621265 0.907384 0.879612 Rb\n0.907384 0.621265 0.379612 Rb\n0.378735 0.092616 0.120388 Rb\n0.296465 0.233605 0.840912 Rb\n0.766395 0.703535 0.659088 Rb\n0.703535 0.766395 0.159088 Rb\n0.233605 0.296465 0.340912 Rb\n0.982695 0.680368 0.981348 Tc\n0.319632 0.017305 0.518652 Tc\n0.017305 0.319632 0.018652 Tc\n0.680368 0.982695 0.481348 Tc\n0.152346 0.575294 0.892246 Tc\n0.424706 0.847654 0.607754 Tc\n0.847654 0.424706 0.107754 Tc\n0.575294 0.152346 0.392246 Tc\n0.598279 0.155861 0.575831 Tc\n0.844139 0.401721 0.924169 Tc\n0.401721 0.844139 0.424169 Tc\n0.155861 0.598279 0.075831 Tc\n0.646963 0.353037 0.250000 S\n0.353037 0.646963 0.750000 S\n0.357447 0.736757 0.178663 S\n0.263243 0.642553 0.321337 S\n0.642553 0.263243 0.821337 S\n0.736757 0.357447 0.678663 S\n0.050104 0.081015 0.049291 S\n0.918985 0.949896 0.450709 S\n0.949896 0.918985 0.950709 S\n0.081015 0.050104 0.549291 S\n0.019859 0.355590 0.183297 S\n0.644410 0.980141 0.316703 S\n0.980141 0.644410 0.816703 S\n0.355590 0.019859 0.683297 S\n0.733385 0.173318 0.045504 S\n0.826682 0.266615 0.454496 S\n0.266615 0.826682 0.954496 S\n0.173318 0.733385 0.545504 S\n0.699623 0.503048 0.010607 S\n0.496952 0.300377 0.489393 S\n0.689704 0.993054 0.648414 S\n0.006946 0.310296 0.851586 S\n0.310296 0.006946 0.351586 S\n0.993054 0.689704 0.148414 S\n0.503048 0.699623 0.510607 S\n0.300377 0.496952 0.989393 S\n",
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{
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"structure_string": "Eu4 Zr4 Se12\n1.0\n3.971888 0.000000 0.000000\n0.000000 8.913961 0.000000\n0.000000 0.000000 14.467180\nEu Zr Se\n4 4 12\ndirect\n0.250000 0.437323 0.322205 Eu\n0.250000 0.937323 0.177795 Eu\n0.750000 0.562677 0.677795 Eu\n0.750000 0.062677 0.822205 Eu\n0.250000 0.170246 0.556586 Zr\n0.250000 0.670246 0.943414 Zr\n0.750000 0.829754 0.443414 Zr\n0.750000 0.329754 0.056586 Zr\n0.250000 0.021238 0.389806 Se\n0.250000 0.521238 0.110194 Se\n0.750000 0.978762 0.610194 Se\n0.750000 0.478762 0.889806 Se\n0.250000 0.156945 0.985311 Se\n0.250000 0.656945 0.514689 Se\n0.750000 0.843055 0.014689 Se\n0.750000 0.343055 0.485311 Se\n0.250000 0.293965 0.720567 Se\n0.250000 0.793965 0.779433 Se\n0.750000 0.706035 0.279433 Se\n0.750000 0.206035 0.220567 Se\n",
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{
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"structure_string": "Ca2 Nd16 Se24\n1.0\n6.335091 6.331065 0.000000\n-6.335091 6.331065 0.000000\n0.000000 6.323642 13.409792\nCa Nd Se\n2 16 24\ndirect\n0.791602 0.416827 0.166725 Ca\n0.416827 0.791602 0.666725 Ca\n0.459640 0.707633 0.082917 Nd\n0.583539 0.711423 0.333265 Nd\n0.377654 0.124461 0.249995 Nd\n0.081683 0.458743 0.332714 Nd\n0.038912 0.916792 0.166642 Nd\n0.791556 0.042371 0.416588 Nd\n0.123154 0.749249 0.500978 Nd\n0.916792 0.038912 0.666642 Nd\n0.707633 0.459640 0.582917 Nd\n0.376946 0.248147 0.499774 Nd\n0.124461 0.377654 0.749995 Nd\n0.458743 0.081683 0.832714 Nd\n0.248147 0.376946 0.999774 Nd\n0.042371 0.791556 0.916588 Nd\n0.749249 0.123154 0.000978 Nd\n0.711423 0.583539 0.833265 Nd\n0.400862 0.048860 0.049480 Se\n0.120351 0.618211 0.117292 Se\n0.546517 0.400909 0.048486 Se\n0.428292 0.432311 0.285166 Se\n0.283737 0.784471 0.283644 Se\n0.071182 0.214270 0.216554 Se\n0.767876 0.764285 0.117037 Se\n0.733307 0.383091 0.382221 Se\n0.718501 0.069093 0.215867 Se\n0.450147 0.948427 0.450388 Se\n0.883509 0.733510 0.383576 Se\n0.764285 0.767876 0.617037 Se\n0.618211 0.120351 0.617292 Se\n0.098843 0.099103 0.450691 Se\n0.400909 0.546517 0.548486 Se\n0.069093 0.718501 0.715867 Se\n0.048860 0.400862 0.549480 Se\n0.784471 0.283737 0.783644 Se\n0.214270 0.071182 0.716554 Se\n0.099103 0.098843 0.950691 Se\n0.948427 0.450147 0.950388 Se\n0.733510 0.883509 0.883576 Se\n0.432311 0.428292 0.785166 Se\n0.383091 0.733307 0.882221 Se\n",
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{
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"energy_uncorrected": -100.41310173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9967063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.464000Z",
"spacegroup": 11
},
{
"id": "mp-1713",
"created_at": "2022-09-04T14:40:44.125218Z",
"structure_string": "Cs2 Cd26\n1.0\n0.000000 7.104386 7.104386\n7.104386 0.000000 7.104386\n7.104386 7.104386 0.000000\nCs Cd\n2 26\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.441211 0.199195 0.800805 Cd\n0.941211 0.699195 0.058789 Cd\n0.699195 0.941211 0.300805 Cd\n0.300805 0.699195 0.941211 Cd\n0.941211 0.058789 0.300805 Cd\n0.699195 0.058789 0.941211 Cd\n0.300805 0.941211 0.058789 Cd\n0.800805 0.441211 0.199195 Cd\n0.199195 0.800805 0.441211 Cd\n0.441211 0.558789 0.199195 Cd\n0.441211 0.800805 0.558789 Cd\n0.199195 0.558789 0.800805 Cd\n0.558789 0.441211 0.800805 Cd\n0.558789 0.199195 0.441211 Cd\n0.800805 0.199195 0.558789 Cd\n0.058789 0.941211 0.699195 Cd\n0.058789 0.300805 0.941211 Cd\n0.941211 0.300805 0.699195 Cd\n0.058789 0.699195 0.300805 Cd\n0.300805 0.058789 0.699195 Cd\n0.699195 0.300805 0.058789 Cd\n0.199195 0.441211 0.558789 Cd\n0.800805 0.558789 0.441211 Cd\n0.558789 0.800805 0.199195 Cd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Cs",
"Cd"
],
"chemical_system": "Cd-Cs",
"density": 7.382873923324317,
"density_atomic": 0.03904346798565645,
"volume": 717.1494092247765,
"volume_molar": 15.42419531536588,
"formula_full": "Cs2 Cd26",
"formula_reduced": "CsCd13",
"formula_anonymous": "AB13",
"energy": -26.99831856,
"energy_per_atom": -0.964225662857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.99831856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.775000Z",
"spacegroup": 226
}
]
}