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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": "Rb2 Np2 Cu2 S6\n1.0\n2.005677 -7.295397 0.000000\n2.005677 7.295397 0.000000\n0.000000 0.000000 10.266086\nRb Np Cu S\n2 2 2 6\ndirect\n0.741643 0.258357 0.250000 Rb\n0.258357 0.741643 0.750000 Rb\n0.000000 0.000000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.465085 0.534915 0.250000 Cu\n0.534915 0.465085 0.750000 Cu\n0.382334 0.617666 0.440526 S\n0.055279 0.944721 0.250000 S\n0.382334 0.617666 0.059474 S\n0.617666 0.382334 0.940526 S\n0.944721 0.055279 0.750000 S\n0.617666 0.382334 0.559474 S\n",
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{
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"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n4.825056 -3.051716 0.000000\n4.825056 3.051716 0.000000\n2.894930 0.000000 4.920724\nNa Te H O F\n1 1 6 6 1\ndirect\n0.623782 0.623782 0.623782 Na\n0.997182 0.997182 0.997182 Te\n0.044963 0.983524 0.544780 H\n0.983524 0.544780 0.044963 H\n0.544780 0.044963 0.983524 H\n0.679367 0.201180 0.382191 H\n0.201180 0.382191 0.679367 H\n0.382191 0.679367 0.201180 H\n0.176437 0.935205 0.643060 O\n0.935204 0.643060 0.176437 O\n0.643060 0.176437 0.935205 O\n0.842299 0.028994 0.366075 O\n0.028994 0.366075 0.842299 O\n0.366075 0.842299 0.028994 O\n0.443863 0.443863 0.443863 F\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Na",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-Te",
"density": 3.112611327001973,
"density_atomic": 0.10351082836079764,
"volume": 144.91237523204776,
"volume_molar": 5.817884810088862,
"formula_full": "Na1 Te1 H6 O6 F1",
"formula_reduced": "NaTeH6O6F",
"formula_anonymous": "ABCD6E6",
"energy": -79.41890765000001,
"energy_per_atom": -5.294593843333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.83490765,
"band_gap": 3.5809,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.382000Z",
"spacegroup": 146
},
{
"id": "mp-626448",
"created_at": "2022-09-04T14:39:15.368338Z",
"structure_string": "H16 S4 O20\n1.0\n7.049611 0.000000 0.000000\n0.000000 7.229679 0.000000\n0.000000 2.385697 7.907771\nH S O\n16 4 20\ndirect\n0.862414 0.224510 0.718732 H\n0.137586 0.224510 0.218732 H\n0.066522 0.605314 0.389703 H\n0.569437 0.420318 0.081803 H\n0.430563 0.420318 0.581803 H\n0.933478 0.605314 0.889703 H\n0.556728 0.930209 0.077884 H\n0.443272 0.930209 0.577884 H\n0.942792 0.087605 0.908072 H\n0.082941 0.260565 0.788100 H\n0.582396 0.749487 0.693820 H\n0.368541 0.790398 0.767486 H\n0.631459 0.790398 0.267486 H\n0.417604 0.749487 0.193820 H\n0.057208 0.087605 0.408072 H\n0.917059 0.260565 0.288100 H\n0.904538 0.755510 0.534704 S\n0.406869 0.261014 0.949815 S\n0.593131 0.261014 0.449815 S\n0.095462 0.755510 0.034704 S\n0.235333 0.836712 0.903183 O\n0.726897 0.182071 0.587131 O\n0.273103 0.182071 0.087131 O\n0.764667 0.836712 0.403183 O\n0.814866 0.676852 0.702821 O\n0.313498 0.329011 0.783119 O\n0.686502 0.329011 0.283119 O\n0.185134 0.676852 0.202821 O\n0.998667 0.570351 0.502434 O\n0.495645 0.453549 0.973412 O\n0.504355 0.453549 0.473412 O\n0.001333 0.570351 0.002434 O\n0.057958 0.892865 0.536476 O\n0.565483 0.127705 0.952982 O\n0.434517 0.127705 0.452982 O\n0.942042 0.892865 0.036476 O\n0.947387 0.222746 0.819280 O\n0.447810 0.792422 0.663886 O\n0.552190 0.792422 0.163886 O\n0.052613 0.222746 0.319280 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"S",
"O"
],
"chemical_system": "H-O-S",
"density": 1.9132852074830193,
"density_atomic": 0.09924799435792528,
"volume": 403.0308144640695,
"volume_molar": 6.067770738300176,
"formula_full": "H16 S4 O20",
"formula_reduced": "H4SO5",
"formula_anonymous": "AB4C5",
"energy": -228.90497359,
"energy_per_atom": -5.72262433975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.16497359,
"band_gap": 5.6541,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.410000Z",
"spacegroup": 7
}
]
}