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{
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{
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"structure_string": "Os20 C60 S4 O60\n1.0\n7.723559 0.000000 0.000000\n0.000000 16.314784 0.000000\n0.000000 0.000000 19.166904\nOs C S O\n20 60 4 60\ndirect\n0.431422 0.158643 0.102676 Os\n0.962066 0.899869 0.341815 Os\n0.537934 0.899869 0.841815 Os\n0.442365 0.248857 0.234984 Os\n0.068578 0.158643 0.602676 Os\n0.568578 0.658643 0.897324 Os\n0.708525 0.268091 0.128097 Os\n0.557635 0.748857 0.765016 Os\n0.462066 0.399869 0.158185 Os\n0.057635 0.248857 0.734984 Os\n0.291475 0.768091 0.871903 Os\n0.072100 0.314098 0.528517 Os\n0.037934 0.399869 0.658185 Os\n0.942365 0.748857 0.265016 Os\n0.791475 0.268091 0.628097 Os\n0.427900 0.314098 0.028517 Os\n0.208525 0.768091 0.371903 Os\n0.931422 0.658643 0.397324 Os\n0.572100 0.814098 0.971483 Os\n0.927900 0.814098 0.471483 Os\n0.743515 0.892355 0.998858 C\n0.822264 0.174742 0.166614 C\n0.362410 0.737156 0.705136 C\n0.756485 0.892355 0.498858 C\n0.905270 0.364761 0.469879 C\n0.177736 0.674742 0.833386 C\n0.833680 0.652823 0.229265 C\n0.780187 0.979867 0.341763 C\n0.503289 0.567845 0.841825 C\n0.153827 0.764530 0.954254 C\n0.677736 0.174742 0.666614 C\n0.094730 0.864761 0.530121 C\n0.219813 0.479867 0.658237 C\n0.146079 0.240537 0.457851 C\n0.003289 0.067845 0.658175 C\n0.996711 0.567845 0.341825 C\n0.849226 0.344817 0.176731 C\n0.430079 0.619642 0.971363 C\n0.930079 0.119642 0.528637 C\n0.243515 0.392355 0.501142 C\n0.650774 0.344817 0.676731 C\n0.333680 0.152823 0.270735 C\n0.892753 0.468738 0.604997 C\n0.594730 0.364761 0.969879 C\n0.309673 0.314520 0.297579 C\n0.346173 0.764530 0.454254 C\n0.069921 0.619642 0.471363 C\n0.279301 0.106549 0.572555 C\n0.544811 0.437173 0.246144 C\n0.349226 0.844817 0.323269 C\n0.044811 0.937173 0.253856 C\n0.190327 0.314520 0.797579 C\n0.392753 0.968738 0.895003 C\n0.720699 0.606549 0.427445 C\n0.280187 0.479867 0.158237 C\n0.166320 0.152823 0.770735 C\n0.137590 0.737156 0.205136 C\n0.637590 0.237156 0.294864 C\n0.496711 0.067845 0.158175 C\n0.646079 0.740537 0.042149 C\n0.256485 0.392355 0.001142 C\n0.150774 0.844817 0.823269 C\n0.220699 0.106549 0.072555 C\n0.455189 0.937173 0.753856 C\n0.779301 0.606549 0.927445 C\n0.107247 0.968738 0.395003 C\n0.846173 0.264530 0.045746 C\n0.653827 0.264530 0.545746 C\n0.809673 0.814520 0.202421 C\n0.862410 0.237156 0.794864 C\n0.569921 0.119642 0.028637 C\n0.853921 0.740537 0.542149 C\n0.690327 0.814520 0.702421 C\n0.666320 0.652823 0.729265 C\n0.322264 0.674742 0.333386 C\n0.607247 0.468738 0.104997 C\n0.719813 0.979867 0.841763 C\n0.955189 0.437173 0.746144 C\n0.405270 0.864761 0.030121 C\n0.353921 0.240537 0.957851 C\n0.260199 0.282918 0.134184 S\n0.739801 0.782918 0.865816 S\n0.239801 0.282918 0.634184 S\n0.760199 0.782918 0.365816 S\n0.399330 0.962952 0.701977 O\n0.676643 0.031450 0.342201 O\n0.062785 0.758942 0.002831 O\n0.234451 0.095369 0.793335 O\n0.192990 0.899636 0.565158 O\n0.801838 0.512305 0.573742 O\n0.727030 0.855652 0.165715 O\n0.937215 0.258942 0.997169 O\n0.253897 0.729367 0.166979 O\n0.305004 0.196407 0.914445 O\n0.301838 0.012305 0.926258 O\n0.652004 0.940413 0.513298 O\n0.765549 0.595369 0.206665 O\n0.437215 0.758942 0.502831 O\n0.807010 0.399636 0.434842 O\n0.265549 0.095369 0.293335 O\n0.103388 0.618928 0.809903 O\n0.562785 0.258942 0.497169 O\n0.847996 0.940413 0.013298 O\n0.823357 0.031450 0.842201 O\n0.906319 0.576560 0.947040 O\n0.198162 0.012305 0.426258 O\n0.772970 0.855652 0.665715 O\n0.396612 0.618928 0.309903 O\n0.692990 0.399636 0.934842 O\n0.045469 0.510248 0.312195 O\n0.060072 0.888431 0.791803 O\n0.954531 0.010248 0.687805 O\n0.323357 0.531450 0.657799 O\n0.093681 0.076560 0.052960 O\n0.655743 0.093407 0.983972 O\n0.307010 0.899636 0.065158 O\n0.753897 0.229367 0.333021 O\n0.246103 0.729367 0.666979 O\n0.603388 0.118928 0.690097 O\n0.194996 0.196407 0.414445 O\n0.545469 0.010248 0.187805 O\n0.227030 0.355652 0.334285 O\n0.272970 0.355652 0.834285 O\n0.896612 0.118928 0.190097 O\n0.805004 0.696407 0.585555 O\n0.152004 0.440413 0.986702 O\n0.734451 0.595369 0.706665 O\n0.454531 0.510248 0.812195 O\n0.155743 0.593407 0.516028 O\n0.347996 0.440413 0.486702 O\n0.694996 0.696407 0.085555 O\n0.939928 0.388431 0.208197 O\n0.560072 0.388431 0.708197 O\n0.593681 0.576560 0.447040 O\n0.100670 0.962952 0.201977 O\n0.344257 0.593407 0.016028 O\n0.746103 0.229367 0.833021 O\n0.844257 0.093407 0.483972 O\n0.600670 0.462952 0.298023 O\n0.406319 0.076560 0.552960 O\n0.176643 0.531450 0.157799 O\n0.899330 0.462952 0.798023 O\n0.439928 0.888431 0.291803 O\n0.698162 0.512305 0.073742 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.85948564180653,
"density_atomic": 0.0596227121675512,
"volume": 2415.187011206946,
"volume_molar": 10.100413988341614,
"formula_full": "Os20 C60 S4 O60",
"formula_reduced": "Os5C15SO15",
"formula_anonymous": "AB5C15D15",
"energy": -1225.79955647,
"energy_per_atom": -8.512496919930555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1182.56755647,
"band_gap": 2.1101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0644796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.966000Z",
"spacegroup": 33
},
{
"id": "mp-686026",
"created_at": "2022-09-04T14:46:10.451301Z",
"structure_string": "Nb24 I35 Br9\n1.0\n11.514184 0.000000 0.000000\n-0.106426 13.638575 0.000000\n-0.023148 -0.142305 15.376369\nNb I Br\n24 35 9\ndirect\n0.923276 0.620687 0.551429 Nb\n0.921763 0.118749 0.947123 Nb\n0.892467 0.525006 0.396339 Nb\n0.897912 0.019108 0.105836 Nb\n0.869291 0.914221 0.946748 Nb\n0.872425 0.415177 0.550571 Nb\n0.630087 0.415271 0.947606 Nb\n0.632441 0.907254 0.548721 Nb\n0.600495 0.521920 0.105957 Nb\n0.603771 0.017256 0.397829 Nb\n0.578670 0.123116 0.549201 Nb\n0.578078 0.619303 0.946495 Nb\n0.430355 0.380104 0.051306 Nb\n0.424671 0.872834 0.452992 Nb\n0.395776 0.975906 0.604761 Nb\n0.405279 0.479079 0.891270 Nb\n0.373490 0.082381 0.453031 Nb\n0.375895 0.583117 0.049456 Nb\n0.126809 0.584869 0.450754 Nb\n0.123083 0.083161 0.049442 Nb\n0.094145 0.979864 0.890550 Nb\n0.098052 0.482696 0.608269 Nb\n0.068375 0.879512 0.049802 Nb\n0.073729 0.381155 0.450927 Nb\n0.965661 0.727133 0.390020 I\n0.959973 0.225746 0.110020 I\n0.903232 0.518598 0.718110 I\n0.899399 0.016381 0.780992 I\n0.852221 0.316518 0.383064 I\n0.846611 0.812842 0.112784 I\n0.806505 0.051113 0.503616 I\n0.806396 0.554530 0.999076 I\n0.693167 0.051666 0.999976 I\n0.692726 0.550339 0.506094 I\n0.652049 0.316118 0.114455 I\n0.645467 0.809771 0.384204 I\n0.600067 0.515823 0.781241 I\n0.595063 0.014828 0.710758 I\n0.538640 0.222480 0.388772 I\n0.538567 0.728010 0.108256 I\n0.464557 0.272163 0.888414 I\n0.463913 0.770229 0.612766 I\n0.403912 0.484013 0.216257 I\n0.405751 0.976156 0.288485 I\n0.355172 0.685178 0.884507 I\n0.356419 0.184728 0.616381 I\n0.321042 0.200261 0.123729 I\n0.302441 0.447849 0.501226 I\n0.297655 0.943784 0.996710 I\n0.195791 0.942537 0.498200 I\n0.201289 0.441649 0.998300 I\n0.177940 0.700765 0.122733 I\n0.179891 0.202786 0.377187 I\n0.145483 0.186536 0.884669 I\n0.146216 0.689243 0.615992 I\n0.093583 0.981350 0.215103 I\n0.088099 0.481357 0.285116 I\n0.034948 0.772694 0.886515 I\n0.037847 0.275520 0.612572 I\n0.811313 0.290002 0.884298 Br\n0.812293 0.790499 0.614027 Br\n0.747424 0.054172 0.250815 Br\n0.747747 0.562846 0.250758 Br\n0.689144 0.790815 0.881356 Br\n0.689062 0.292111 0.613817 Br\n0.310590 0.703731 0.385086 Br\n0.249225 0.945117 0.748303 Br\n0.253776 0.445965 0.749026 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nb",
"I",
"Br"
],
"chemical_system": "Br-I-Nb",
"density": 5.0824093637578835,
"density_atomic": 0.028161316820575415,
"volume": 2414.6598127228685,
"volume_molar": 21.38444305842993,
"formula_full": "Nb24 I35 Br9",
"formula_reduced": "Nb24I35Br9",
"formula_anonymous": "A9B24C35",
"energy": -349.11077607,
"energy_per_atom": -5.133982001029412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.30477607,
"band_gap": 0.1755,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0374765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.330000Z",
"spacegroup": 1
}
]
}